CID 481191

2-pyridylmethyl n-[(2s)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C31H39N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)OCC4=CC=CC=N4)O
InChI
InChI=1S/C31H39N3O6S/c1-39-29-14-16-30(17-15-29)41(37,38)34(21-26-11-5-6-12-26)23-28(35)22-33(20-18-25-9-3-2-4-10-25)31(36)40-24-27-13-7-8-19-32-27/h2-4,7-10,13-17,19,26,28,35H,5-6,11-12,18,20-24H2,1H3/t28-/m0/s1
InChIKey
CBXXFOCCIDTMCG-NDEPHWFRSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.256 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.26328 236.8
[M+Na]+ 604.24522 234.3
[M-H]- 580.24872 247.0
[M+NH4]+ 599.28982 238.9
[M+K]+ 620.21916 232.3
[M+H-H2O]+ 564.25326 225.3
[M+HCOO]- 626.25420 249.3
[M+CH3COO]- 640.26985 256.4
[M+Na-2H]- 602.23067 234.5
[M]+ 581.25545 241.0
[M]- 581.25655 241.0
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.