CID 5271071

Ethyl (e,4s)-4-[(5,6-dimethoxy-1h-indole-2-carbonyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

Molecular Formula
C22H27N3O6
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=CC(=C(C=C3N2)OC)OC
InChI
InChI=1S/C22H27N3O6/c1-4-31-20(26)6-5-15(9-13-7-8-23-21(13)27)24-22(28)17-10-14-11-18(29-2)19(30-3)12-16(14)25-17/h5-6,10-13,15,25H,4,7-9H2,1-3H3,(H,23,27)(H,24,28)/b6-5+/t13-,15+/m0/s1
InChIKey
CIHHBPXTKSSNFL-XPKDBEDXSA-N
Compound name
ethyl (E,4S)-4-[(5,6-dimethoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.18997 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19725 201.5
[M+Na]+ 452.17919 205.3
[M-H]- 428.18269 204.0
[M+NH4]+ 447.22379 211.1
[M+K]+ 468.15313 201.6
[M+H-H2O]+ 412.18723 193.5
[M+HCOO]- 474.18817 217.2
[M+CH3COO]- 488.20382 224.8
[M+Na-2H]- 450.16464 196.8
[M]+ 429.18942 204.1
[M]- 429.19052 204.1
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.