CID 5271068

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

Structural Information

Molecular Formula
C22H27N3O4
SMILES
CCC1=CC2=C(C=C1)NC(=C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OCC
InChI
InChI=1S/C22H27N3O4/c1-3-14-5-7-18-16(11-14)13-19(25-18)22(28)24-17(6-8-20(26)29-4-2)12-15-9-10-23-21(15)27/h5-8,11,13,15,17,25H,3-4,9-10,12H2,1-2H3,(H,23,27)(H,24,28)/b8-6+/t15-,17+/m0/s1
InChIKey
NCUTVESFPAXGMF-FJVHFBRSSA-N
Compound name
ethyl (E,4S)-4-[(5-ethyl-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

4
Patents

397.20016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20744 197.6
[M+Na]+ 420.18938 201.2
[M-H]- 396.19288 199.8
[M+NH4]+ 415.23398 208.5
[M+K]+ 436.16332 195.8
[M+H-H2O]+ 380.19742 189.4
[M+HCOO]- 442.19836 213.1
[M+CH3COO]- 456.21401 218.9
[M+Na-2H]- 418.17483 192.9
[M]+ 397.19961 197.0
[M]- 397.20071 197.0
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