PubChemLite - Schembl11988813 (C28H34N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)O)O

InChI

InChI=1S/C28H34N2O5S/c1-20(2)18-30(36(34,35)24-15-13-23(31)14-16-24)19-27(32)26(17-22-10-5-4-6-11-22)29-28(33)25-12-8-7-9-21(25)3/h4-16,20,26-27,31-32H,17-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1

InChIKey

NUBFUQUYTAJLSY-RRPNLBNLSA-N

Compound name

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

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]+	511.22612	221.4
[M+Na]+	533.20806	220.9
[M-H]-	509.21156	227.8
[M+NH4]+	528.25266	225.2
[M+K]+	549.18200	217.5
[M+H-H2O]+	493.21610	211.2
[M+HCOO]-	555.21704	232.4
[M+CH3COO]-	569.23269	245.4
[M+Na-2H]-	531.19351	218.8
[M]+	510.21829	223.6
[M]-	510.21939	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22612

221.4

[M+Na]+

533.20806

220.9

[M-H]-

509.21156

227.8

[M+NH4]+

528.25266

225.2

[M+K]+

549.18200

217.5

[M+H-H2O]+

493.21610

211.2

[M+HCOO]-

555.21704

232.4

[M+CH3COO]-

569.23269

245.4

[M+Na-2H]-

531.19351

218.8

[M]+

510.21829

223.6

[M]-

510.21939

223.6

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

Schembl11988813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe