CID 504866

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

Structural Information

Molecular Formula
C33H36FN3O4S
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCC1=CC=CCC1=S)NC(=O)C2=CC3=CC=CC=C3N2CC4=CC=C(C=C4)F
InChI
InChI=1S/C33H36FN3O4S/c1-33(2,3)41-30(38)17-16-26(31(39)35-19-18-23-8-5-7-11-29(23)42)36-32(40)28-20-24-9-4-6-10-27(24)37(28)21-22-12-14-25(34)15-13-22/h4-10,12-15,20,26H,11,16-19,21H2,1-3H3,(H,35,39)(H,36,40)/t26-/m0/s1
InChIKey
IGXFIARYUIGPSC-SANMLTNESA-N
Compound name
tert-butyl (4S)-4-[[1-[(4-fluorophenyl)methyl]indole-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

589.241 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.24828 245.2
[M+Na]+ 612.23022 246.9
[M-H]- 588.23372 251.9
[M+NH4]+ 607.27482 248.8
[M+K]+ 628.20416 241.0
[M+H-H2O]+ 572.23826 234.3
[M+HCOO]- 634.23920 255.3
[M+CH3COO]- 648.25485 261.1
[M+Na-2H]- 610.21567 240.7
[M]+ 589.24045 249.4
[M]- 589.24155 249.4
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.