CID 504867

(4s)-4-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-5-oxo-5-[2-(6-thioxocyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid

Structural Information

Molecular Formula
C25H26FN3O4S
SMILES
C1C=CC=C(C1=S)CCNC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=CN2CC3=CC=C(C=C3)F
InChI
InChI=1S/C25H26FN3O4S/c26-19-9-7-17(8-10-19)16-29-15-3-5-21(29)25(33)28-20(11-12-23(30)31)24(32)27-14-13-18-4-1-2-6-22(18)34/h1-5,7-10,15,20H,6,11-14,16H2,(H,27,32)(H,28,33)(H,30,31)/t20-/m0/s1
InChIKey
BEFPRZAAWZBIHY-FQEVSTJZSA-N
Compound name
(4S)-4-[[1-[(4-fluorophenyl)methyl]pyrrole-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

483.1628 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.17008 214.9
[M+Na]+ 506.15202 216.6
[M-H]- 482.15552 219.7
[M+NH4]+ 501.19662 221.0
[M+K]+ 522.12596 210.6
[M+H-H2O]+ 466.16006 204.5
[M+HCOO]- 528.16100 226.8
[M+CH3COO]- 542.17665 238.3
[M+Na-2H]- 504.13747 208.8
[M]+ 483.16225 214.7
[M]- 483.16335 214.7
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.