CID 483678

Succ-d-e-mef-bgl-l-abu-cho

Structural Information

Molecular Formula
C40H58N6O13
SMILES
CC1=CC(=CC=C1)C[C@@H](C(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)C(CC=C)(C=O)N)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H58N6O13/c1-8-16-40(41,21-47)34(55)26(17-22(2)3)44-38(59)33(39(5,6)7)46-37(58)27(19-24-11-9-10-23(4)18-24)45-35(56)25(12-14-30(49)50)43-36(57)28(20-32(53)54)42-29(48)13-15-31(51)52/h8-11,18,21-22,25-28,33H,1,12-17,19-20,41H2,2-7H3,(H,42,48)(H,43,57)(H,44,59)(H,45,56)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t25-,26-,27-,28-,33?,40?/m0/s1
InChIKey
LJRNWVHOARJAST-HAZIFRADSA-N
Compound name
(4S)-5-[[(2S)-1-[[1-[[(4S)-6-amino-6-formyl-2-methyl-5-oxonon-8-en-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.4062 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.41348 260.3
[M+Na]+ 853.39542 257.7
[M-H]- 829.39892 266.9
[M+NH4]+ 848.44002 262.6
[M+K]+ 869.36936 250.5
[M+H-H2O]+ 813.40346 238.4
[M+HCOO]- 875.40440 263.5
[M+CH3COO]- 889.42005 313.7
[M+Na-2H]- 851.38087 299.2
[M]+ 830.40565 294.0
[M]- 830.40675 294.0
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.