CID 504872

N-[n-.alpha-(5-fluoro-2-hydroxybenzoyl)-l-glutamyl]-2-(2'-thiophenyl)ethylamine

Structural Information

Molecular Formula
C20H21FN2O5S
SMILES
C1C=CC=C(C1=S)CCNC(=O)[C@H](CCC(=O)O)NC(=O)C2=C(C=CC(=C2)F)O
InChI
InChI=1S/C20H21FN2O5S/c21-13-5-7-16(24)14(11-13)19(27)23-15(6-8-18(25)26)20(28)22-10-9-12-3-1-2-4-17(12)29/h1-3,5,7,11,15,24H,4,6,8-10H2,(H,22,28)(H,23,27)(H,25,26)/t15-/m0/s1
InChIKey
XWGWLVZEAYLOOT-HNNXBMFYSA-N
Compound name
(4S)-4-[(5-fluoro-2-hydroxybenzoyl)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

420.1155 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12278 195.9
[M+Na]+ 443.10472 197.8
[M-H]- 419.10822 197.2
[M+NH4]+ 438.14932 203.5
[M+K]+ 459.07866 192.8
[M+H-H2O]+ 403.11276 186.5
[M+HCOO]- 465.11370 207.0
[M+CH3COO]- 479.12935 225.6
[M+Na-2H]- 441.09017 191.3
[M]+ 420.11495 194.5
[M]- 420.11605 194.5
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.