PubChemLite - Schembl11988831 (C26H32N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CN=C2)O)S(=O)(=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C26H32N4O6S/c1-19(2)15-30(37(34,35)23-10-8-22(31)9-11-23)16-25(32)24(12-20-6-4-3-5-7-20)29-26(33)36-17-21-13-27-18-28-14-21/h3-11,13-14,18-19,24-25,31-32H,12,15-17H2,1-2H3,(H,29,33)/t24-,25+/m0/s1

InChIKey

MJLWQBNDDCBLNO-LOSJGSFVSA-N

Compound name

pyrimidin-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.21158	220.3
[M+Na]+	551.19352	219.5
[M-H]-	527.19702	224.4
[M+NH4]+	546.23812	220.5
[M+K]+	567.16746	216.7
[M+H-H2O]+	511.20156	209.1
[M+HCOO]-	573.20250	229.9
[M+CH3COO]-	587.21815	245.1
[M+Na-2H]-	549.17897	220.8
[M]+	528.20375	223.6
[M]-	528.20485	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.21158

220.3

[M+Na]+

551.19352

219.5

[M-H]-

527.19702

224.4

[M+NH4]+

546.23812

220.5

[M+K]+

567.16746

216.7

[M+H-H2O]+

511.20156

209.1

[M+HCOO]-

573.20250

229.9

[M+CH3COO]-

587.21815

245.1

[M+Na-2H]-

549.17897

220.8

[M]+

528.20375

223.6

[M]-

528.20485

223.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl11988831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe