CID 504871

N-[n-.alpha.-(5-fluoro-2-hydroxybenzoyl)-o-delta-tert-butyl-l-glutmyl]-2-(2'-thophenyl)ethylamine

Structural Information

Molecular Formula
C24H29FN2O5S
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCC1=CC=CCC1=S)NC(=O)C2=C(C=CC(=C2)F)O
InChI
InChI=1S/C24H29FN2O5S/c1-24(2,3)32-21(29)11-9-18(27-22(30)17-14-16(25)8-10-19(17)28)23(31)26-13-12-15-6-4-5-7-20(15)33/h4-6,8,10,14,18,28H,7,9,11-13H2,1-3H3,(H,26,31)(H,27,30)/t18-/m0/s1
InChIKey
YQQXVNDQXBHBLT-SFHVURJKSA-N
Compound name
tert-butyl (4S)-4-[(5-fluoro-2-hydroxybenzoyl)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

476.17813 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.18541 213.1
[M+Na]+ 499.16735 214.1
[M-H]- 475.17085 215.3
[M+NH4]+ 494.21195 219.3
[M+K]+ 515.14129 209.9
[M+H-H2O]+ 459.17539 203.5
[M+HCOO]- 521.17633 222.9
[M+CH3COO]- 535.19198 238.4
[M+Na-2H]- 497.15280 208.4
[M]+ 476.17758 214.2
[M]- 476.17868 214.2
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.