CID 11980380

141223-69-0

Structural Information

Molecular Formula
C56H88N16O14
SMILES
CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CCCC)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C56H88N16O14/c1-7-9-18-38(46(59)75)65-47(76)32(5)64-51(80)42(26-27-44(73)74)68-54(83)43(30-34-22-24-35(25-23-34)72(85)86)70-52(81)39(19-10-8-2)69-55(84)45(31(3)4)71-53(82)41(21-15-29-62-56(60)61)66-48(77)33(6)63-50(79)40(20-13-14-28-57)67-49(78)36-16-11-12-17-37(36)58/h11-12,16-17,22-25,31-33,38-43,45H,7-10,13-15,18-21,26-30,57-58H2,1-6H3,(H2,59,75)(H,63,79)(H,64,80)(H,65,76)(H,66,77)(H,67,78)(H,68,83)(H,69,84)(H,70,81)(H,71,82)(H,73,74)(H4,60,61,62)
InChIKey
BXBJVWUVNVSLAM-UHFFFAOYSA-N
Compound name
4-[[2-[2-[[2-[[2-[2-[[6-amino-2-[(2-aminobenzoyl)amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanoylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1208.6666 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.6739 329.4
[M+Na]+ 1231.6558 317.9
[M-H]- 1207.6593 338.0
[M+NH4]+ 1226.7004 329.3
[M+K]+ 1247.6298 320.8
[M+H-H2O]+ 1191.6639 304.0
[M+HCOO]- 1253.6648 327.5
[M+CH3COO]- 1267.6805 328.0
[M+Na-2H]- 1229.6413 385.4
[M]+ 1208.6661 361.3
[M]- 1208.6671 361.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.