CID 481198

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

Structural Information

Molecular Formula
C30H38N4O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CN=CC=C3)C(=O)OCC4=CC=CC=N4)O
InChI
InChI=1S/C30H38N4O6S/c1-39-28-11-13-29(14-12-28)41(37,38)34(20-25-7-2-3-8-25)22-27(35)21-33(18-15-24-9-6-16-31-19-24)30(36)40-23-26-10-4-5-17-32-26/h4-6,9-14,16-17,19,25,27,35H,2-3,7-8,15,18,20-23H2,1H3/t27-/m0/s1
InChIKey
MBJIMNIGVFSHDY-MHZLTWQESA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-pyridin-3-ylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2512 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.25848 234.3
[M+Na]+ 605.24042 232.1
[M-H]- 581.24392 243.5
[M+NH4]+ 600.28502 235.0
[M+K]+ 621.21436 230.1
[M+H-H2O]+ 565.24846 222.3
[M+HCOO]- 627.24940 245.9
[M+CH3COO]- 641.26505 256.1
[M+Na-2H]- 603.22587 232.9
[M]+ 582.25065 238.6
[M]- 582.25175 238.6
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.