CID 5271069

2-pentenoic acid, 4-[[(2e)-3-(4-methylphenyl)-1-oxo-2-propenyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/C2=CC=C(C=C2)C
InChI
InChI=1S/C21H26N2O4/c1-3-27-20(25)11-9-18(14-17-12-13-22-21(17)26)23-19(24)10-8-16-6-4-15(2)5-7-16/h4-11,17-18H,3,12-14H2,1-2H3,(H,22,26)(H,23,24)/b10-8+,11-9+/t17-,18+/m0/s1
InChIKey
CZQIOVNFSIYQIQ-BKZJLJNTSA-N
Compound name
ethyl (E,4S)-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

370.18927 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 192.1
[M+Na]+ 393.17849 194.3
[M-H]- 369.18199 194.7
[M+NH4]+ 388.22309 203.1
[M+K]+ 409.15243 189.5
[M+H-H2O]+ 353.18653 183.5
[M+HCOO]- 415.18747 209.0
[M+CH3COO]- 429.20312 215.4
[M+Na-2H]- 391.16394 187.4
[M]+ 370.18872 190.2
[M]- 370.18982 190.2
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.