CID 15954421

Ethyl (e,4s)-5-[(3s)-2-oxopyrrolidin-3-yl]-4-[[(2s)-2-[[5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-2-carbonyl]amino]pent-4-ynoyl]amino]pent-2-enoate

Structural Information

Molecular Formula
C28H29F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)C2=CC=C(N2)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C28H29F3N4O5/c1-3-7-22(26(38)33-18(10-13-24(36)40-4-2)16-17-14-15-32-25(17)37)35-27(39)23-12-11-21(34-23)19-8-5-6-9-20(19)28(29,30)31/h1,5-6,8-13,17-18,22,34H,4,7,14-16H2,2H3,(H,32,37)(H,33,38)(H,35,39)/b13-10+/t17-,18+,22-/m0/s1
InChIKey
QZKJOPQUYUDVPW-DFVCNCPGSA-N
Compound name
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]pent-4-ynoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

558.209 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.21628 231.3
[M+Na]+ 581.19822 232.6
[M-H]- 557.20172 228.0
[M+NH4]+ 576.24282 232.0
[M+K]+ 597.17216 225.7
[M+H-H2O]+ 541.20626 213.4
[M+HCOO]- 603.20720 234.7
[M+CH3COO]- 617.22285 249.7
[M+Na-2H]- 579.18367 220.4
[M]+ 558.20845 218.7
[M]- 558.20955 218.7
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

patents stripe