CID 504865

N-[n-.alpha.-(n'-4-fluorobenzyl)pyrrole-2-carbonyl)-o-delta-tert-butyl-l-glutamyl]2-(2'-thiophenyl)ethylamine

Structural Information

Molecular Formula
C29H34FN3O4S
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCC1=CC=CCC1=S)NC(=O)C2=CC=CN2CC3=CC=C(C=C3)F
InChI
InChI=1S/C29H34FN3O4S/c1-29(2,3)37-26(34)15-14-23(27(35)31-17-16-21-7-4-5-9-25(21)38)32-28(36)24-8-6-18-33(24)19-20-10-12-22(30)13-11-20/h4-8,10-13,18,23H,9,14-17,19H2,1-3H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKey
WVLADVKOVCCMJJ-QHCPKHFHSA-N
Compound name
tert-butyl (4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.23268 232.5
[M+Na]+ 562.21462 233.3
[M-H]- 538.21812 238.2
[M+NH4]+ 557.25922 237.2
[M+K]+ 578.18856 228.1
[M+H-H2O]+ 522.22266 221.9
[M+HCOO]- 584.22360 243.1
[M+CH3COO]- 598.23925 251.0
[M+Na-2H]- 560.20007 226.3
[M]+ 539.22485 234.8
[M]- 539.22595 234.8
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.