CID 15954627

2-pentenoic acid, 4-[[(2s)-1-oxo-3-phenyl-2-(1,4,5,7-tetrahydro-3-methyl-7-oxo-6h-pyrrolo[2,3-c]pyridin-6-yl)propyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C28H34N4O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)N3CCC4=C(C3=O)NC=C4C
InChI
InChI=1S/C28H34N4O5/c1-3-37-24(33)10-9-21(16-20-11-13-29-26(20)34)31-27(35)23(15-19-7-5-4-6-8-19)32-14-12-22-18(2)17-30-25(22)28(32)36/h4-10,17,20-21,23,30H,3,11-16H2,1-2H3,(H,29,34)(H,31,35)/b10-9+/t20-,21+,23-/m0/s1
InChIKey
JFPKYXKIUGBWLU-LIDSJXRXSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

506.25293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26021 222.4
[M+Na]+ 529.24215 221.7
[M-H]- 505.24565 225.3
[M+NH4]+ 524.28675 226.4
[M+K]+ 545.21609 216.4
[M+H-H2O]+ 489.25019 212.6
[M+HCOO]- 551.25113 230.8
[M+CH3COO]- 565.26678 240.4
[M+Na-2H]- 527.22760 213.0
[M]+ 506.25238 218.2
[M]- 506.25348 218.2
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.