CID 504870

N-[n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-l-glutamyl]-2-(2'-thiophenyl)ethylamine

Structural Information

Molecular Formula
C23H23N3O6S
SMILES
C1C=CC=C(C1=S)CCNC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=O)C3=C(N2)C(=CC=C3)O
InChI
InChI=1S/C23H23N3O6S/c27-17-6-3-5-14-18(28)12-16(25-21(14)17)23(32)26-15(8-9-20(29)30)22(31)24-11-10-13-4-1-2-7-19(13)33/h1-6,12,15,27H,7-11H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t15-/m0/s1
InChIKey
KHULDIPQQGXBCB-HNNXBMFYSA-N
Compound name
(4S)-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.13077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.13805 205.3
[M+Na]+ 492.11999 207.2
[M-H]- 468.12349 206.1
[M+NH4]+ 487.16459 209.7
[M+K]+ 508.09393 201.6
[M+H-H2O]+ 452.12803 196.5
[M+HCOO]- 514.12897 213.7
[M+CH3COO]- 528.14462 233.8
[M+Na-2H]- 490.10544 203.6
[M]+ 469.13022 204.8
[M]- 469.13132 204.8
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.