CID 16073776

Chembl515404

Structural Information

Molecular Formula
C30H33N3O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C30H33N3O7/c1-2-38-28(35)13-10-23(18-22-14-15-31-29(22)36)32-30(37)24(16-20-6-4-3-5-7-20)33-27(34)12-9-21-8-11-25-26(17-21)40-19-39-25/h3-13,17,22-24H,2,14-16,18-19H2,1H3,(H,31,36)(H,32,37)(H,33,34)/b12-9+,13-10+/t22-,23+,24-/m0/s1
InChIKey
KQBRNFRQWOBRHH-FXKNVPLLSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

547.2319 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.23918 232.9
[M+Na]+ 570.22112 230.2
[M-H]- 546.22462 240.1
[M+NH4]+ 565.26572 234.9
[M+K]+ 586.19506 228.6
[M+H-H2O]+ 530.22916 224.0
[M+HCOO]- 592.23010 244.7
[M+CH3COO]- 606.24575 249.8
[M+Na-2H]- 568.20657 226.2
[M]+ 547.23135 232.5
[M]- 547.23245 232.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.