CID 5271070

Ethyl (e,4s)-4-[[(e)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

Molecular Formula
C20H23N3O6
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H23N3O6/c1-2-29-19(25)10-6-16(13-15-11-12-21-20(15)26)22-18(24)9-5-14-3-7-17(8-4-14)23(27)28/h3-10,15-16H,2,11-13H2,1H3,(H,21,26)(H,22,24)/b9-5+,10-6+/t15-,16+/m0/s1
InChIKey
FIBLHXJKPKCMFU-FWKSYFJXSA-N
Compound name
ethyl (E,4S)-4-[[(E)-3-(4-nitrophenyl)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

401.1587 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16598 195.5
[M+Na]+ 424.14792 196.0
[M-H]- 400.15142 198.1
[M+NH4]+ 419.19252 203.8
[M+K]+ 440.12186 187.9
[M+H-H2O]+ 384.15596 191.1
[M+HCOO]- 446.15690 213.6
[M+CH3COO]- 460.17255 212.6
[M+Na-2H]- 422.13337 193.9
[M]+ 401.15815 191.5
[M]- 401.15925 191.5
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