CID 15955756

4-{2-[3-methyl-2-(2-phenoxy-acetylamino)-butyrylamino]-3-phenyl-propionylamino}-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C33H42N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C33H42N4O7/c1-4-43-29(39)16-15-25(20-24-17-18-34-31(24)40)35-32(41)27(19-23-11-7-5-8-12-23)36-33(42)30(22(2)3)37-28(38)21-44-26-13-9-6-10-14-26/h5-16,22,24-25,27,30H,4,17-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,37,38)/b16-15+/t24-,25+,27-,30-/m0/s1
InChIKey
ROYXPORJRSNADW-FZAKJWNISA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.30536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31264 244.6
[M+Na]+ 629.29458 237.6
[M-H]- 605.29808 248.7
[M+NH4]+ 624.33918 243.3
[M+K]+ 645.26852 236.6
[M+H-H2O]+ 589.30262 233.6
[M+HCOO]- 651.30356 256.6
[M+CH3COO]- 665.31921 265.5
[M+Na-2H]- 627.28003 235.0
[M]+ 606.30481 243.0
[M]- 606.30591 243.0
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

No patent data available for this compound.