CID 500639

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

Structural Information

Molecular Formula
C35H47N3O7
SMILES
CC[C@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C35H47N3O7/c1-4-26-18-35(26,33(41)42)37-31(39)29-17-27(44-21-25-15-10-14-23-11-8-9-16-28(23)25)19-38(29)32(40)30(24-12-6-5-7-13-24)36-34(43)45-20-22(2)3/h8-11,14-16,22,24,26-27,29-30H,4-7,12-13,17-21H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t26-,27+,29-,30-,35?/m0/s1
InChIKey
UINIUABSGNQPKG-JXRUBBMYSA-N
Compound name
(2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.34143 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.34871 235.7
[M+Na]+ 644.33065 232.5
[M-H]- 620.33415 243.2
[M+NH4]+ 639.37525 233.5
[M+K]+ 660.30459 230.3
[M+H-H2O]+ 604.33869 228.7
[M+HCOO]- 666.33963 243.0
[M+CH3COO]- 680.35528 266.9
[M+Na-2H]- 642.31610 227.7
[M]+ 621.34088 236.2
[M]- 621.34198 236.2
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.