CID 133112768

Angiogenin

Structural Information

Molecular Formula
C78H125N25O23
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)N
InChI
InChI=1S/C78H125N25O23/c1-9-41(8)62(74(123)98-49(30-42-16-11-10-12-17-42)68(117)92-45(18-13-25-87-77(82)83)65(114)94-47(76(125)126)19-14-26-88-78(84)85)102-71(120)54(36-104)100-66(115)46(22-23-56(80)105)93-70(119)52(33-60(110)111)97-67(116)48(28-38(2)3)96-69(118)50(31-43-34-86-37-90-43)99-73(122)61(40(6)7)101-72(121)55-20-15-27-103(55)75(124)53(29-39(4)5)91-58(107)35-89-64(113)51(32-57(81)106)95-63(112)44(79)21-24-59(108)109/h10-12,16-17,34,37-41,44-55,61-62,104H,9,13-15,18-33,35-36,79H2,1-8H3,(H2,80,105)(H2,81,106)(H,86,90)(H,89,113)(H,91,107)(H,92,117)(H,93,119)(H,94,114)(H,95,112)(H,96,118)(H,97,116)(H,98,123)(H,99,122)(H,100,115)(H,101,121)(H,102,120)(H,108,109)(H,110,111)(H,125,126)(H4,82,83,87)(H4,84,85,88)
InChIKey
OQNNLMANCATHNH-UHFFFAOYSA-N
Compound name
4-amino-5-[[4-amino-1-[[2-[[1-[2-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-carbamimidamido-1-[(4-carbamimidamido-1-carboxybutyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

967
References

0
Patents

1779.938 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1780.9453 409.0
[M+Na]+ 1802.9272 384.3
[M-H]- 1778.9307 412.4
[M+NH4]+ 1797.9718 397.6
[M+K]+ 1818.9012 390.5
[M+H-H2O]+ 1762.9353 375.5
[M+HCOO]- 1824.9362 392.8
[M+CH3COO]- 1838.9519 390.3
[M+Na-2H]- 1800.9127 437.7
[M]+ 1779.9375 367.1
[M]- 1779.9385 367.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.