PubChemLite - Schembl11988983 (C28H40N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCCCC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H40N2O5S/c1-21(2)19-30(36(33,34)25-16-14-24(35-3)15-17-25)20-27(31)26(18-22-10-6-4-7-11-22)29-28(32)23-12-8-5-9-13-23/h4,6-7,10-11,14-17,21,23,26-27,31H,5,8-9,12-13,18-20H2,1-3H3,(H,29,32)/t26-,27+/m0/s1

InChIKey

VMIICVBZHARUNJ-RRPNLBNLSA-N

Compound name

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclohexanecarboxamide

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]+	517.27308	222.2
[M+Na]+	539.25502	218.4
[M-H]-	515.25852	228.2
[M+NH4]+	534.29962	226.1
[M+K]+	555.22896	216.2
[M+H-H2O]+	499.26306	212.0
[M+HCOO]-	561.26400	230.6
[M+CH3COO]-	575.27965	247.4
[M+Na-2H]-	537.24047	218.2
[M]+	516.26525	221.8
[M]-	516.26635	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.27308

222.2

[M+Na]+

539.25502

218.4

[M-H]-

515.25852

228.2

[M+NH4]+

534.29962

226.1

[M+K]+

555.22896

216.2

[M+H-H2O]+

499.26306

212.0

[M+HCOO]-

561.26400

230.6

[M+CH3COO]-

575.27965

247.4

[M+Na-2H]-

537.24047

218.2

[M]+

516.26525

221.8

[M]-

516.26635

221.8

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

Schembl11988983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe