CID 5743049

(4s,6s)-6-formyl-4-[[(2r)-5-hydroxy-2-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(m-tolyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C38H47N5O17
SMILES
CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[C@@H](CC#C)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C38H47N5O17/c1-3-5-22(19-44)34(56)23(8-12-29(46)47)40-35(57)24(9-13-30(48)49)41-37(59)26(17-21-7-4-6-20(2)16-21)43-36(58)25(10-14-31(50)51)42-38(60)27(18-33(54)55)39-28(45)11-15-32(52)53/h1,4,6-7,16,19,22-27H,5,8-15,17-18H2,2H3,(H,39,45)(H,40,57)(H,41,59)(H,42,60)(H,43,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t22-,23-,24+,25-,26-,27-/m0/s1
InChIKey
LLQZLZDUOULHCW-DSKHAUODSA-N
Compound name
(4S,6S)-4-[[(2R)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-3-(3-methylphenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

845.2967 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.30398 280.7
[M+Na]+ 868.28592 274.1
[M-H]- 844.28942 281.2
[M+NH4]+ 863.33052 279.8
[M+K]+ 884.25986 268.4
[M+H-H2O]+ 828.29396 259.0
[M+HCOO]- 890.29490 280.2
[M+CH3COO]- 904.31055 303.7
[M+Na-2H]- 866.27137 310.6
[M]+ 845.29615 304.4
[M]- 845.29725 304.4
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.