CID 508317

Schembl11988978

Structural Information

Molecular Formula
C28H35N3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=N2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H35N3O6S/c1-21(2)18-31(38(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(17-22-9-5-4-6-10-22)30-28(33)37-20-23-11-7-8-16-29-23/h4-16,21,26-27,32H,17-20H2,1-3H3,(H,30,33)/t26-,27+/m0/s1
InChIKey
JGYOMLOQUKRYLZ-RRPNLBNLSA-N
Compound name
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

541.2247 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23198 227.4
[M+Na]+ 564.21392 226.2
[M-H]- 540.21742 233.6
[M+NH4]+ 559.25852 229.0
[M+K]+ 580.18786 224.0
[M+H-H2O]+ 524.22196 215.8
[M+HCOO]- 586.22290 238.9
[M+CH3COO]- 600.23855 250.1
[M+Na-2H]- 562.19937 226.6
[M]+ 541.22415 232.5
[M]- 541.22525 232.5
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.