CID 500638

(2s)-1-[(1-{(2s)-3-methyl-2-[(2-methylpropoxy)carbonylamino]butanoyl}(2s,4r)-4-(naphthylmethoxy)pyrrolidin-2-yl)carbonylamino]-2-ethylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C32H43N3O7
SMILES
CC[C@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)OCC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C32H43N3O7/c1-6-23-15-32(23,30(38)39)34-28(36)26-14-24(41-18-22-12-9-11-21-10-7-8-13-25(21)22)16-35(26)29(37)27(20(4)5)33-31(40)42-17-19(2)3/h7-13,19-20,23-24,26-27H,6,14-18H2,1-5H3,(H,33,40)(H,34,36)(H,38,39)/t23-,24+,26-,27-,32?/m0/s1
InChIKey
LMGBSTARLBUYON-CTYOGZAHSA-N
Compound name
(2S)-2-ethyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.3101 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.31738 230.3
[M+Na]+ 604.29932 230.1
[M-H]- 580.30282 236.5
[M+NH4]+ 599.34392 230.6
[M+K]+ 620.27326 227.9
[M+H-H2O]+ 564.30736 224.5
[M+HCOO]- 626.30830 240.7
[M+CH3COO]- 640.32395 261.9
[M+Na-2H]- 602.28477 222.9
[M]+ 581.30955 235.9
[M]- 581.31065 235.9
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.