CID 5743047

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

Structural Information

Molecular Formula
C37H44ClN5O17
SMILES
C#CC[C@@H](C=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C37H44ClN5O17/c1-2-3-20(18-44)33(56)22(8-12-28(46)47)40-34(57)23(9-13-29(48)49)41-36(59)25(16-19-4-6-21(38)7-5-19)43-35(58)24(10-14-30(50)51)42-37(60)26(17-32(54)55)39-27(45)11-15-31(52)53/h1,4-7,18,20,22-26H,3,8-17H2,(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)/t20-,22-,23+,24-,25-,26-/m0/s1
InChIKey
QXOREIQIFYBYQL-QCMPWGGGSA-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-(4-chlorophenyl)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

865.24207 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.24935 268.2
[M+Na]+ 888.23129 262.1
[M-H]- 864.23479 268.9
[M+NH4]+ 883.27589 267.6
[M+K]+ 904.20523 256.5
[M+H-H2O]+ 848.23933 247.1
[M+HCOO]- 910.24027 268.3
[M+CH3COO]- 924.25592 303.6
[M+Na-2H]- 886.21674 299.3
[M]+ 865.24152 291.8
[M]- 865.24262 291.8
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.