PubChemLite - Schembl12156765 (C29H34N2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C29H34N2O7S/c1-19(2)16-31(39(35,36)23-10-12-27-28(15-23)38-18-37-27)17-26(33)25(14-21-7-5-4-6-8-21)30-29(34)24-11-9-22(32)13-20(24)3/h4-13,15,19,25-26,32-33H,14,16-18H2,1-3H3,(H,30,34)/t25-,26+/m0/s1

InChIKey

MLFPJAALQODJQY-IZZNHLLZSA-N

Compound name

N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-hydroxy-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]+	555.21598	231.7
[M+Na]+	577.19792	231.6
[M-H]-	553.20142	240.9
[M+NH4]+	572.24252	234.1
[M+K]+	593.17186	232.2
[M+H-H2O]+	537.20596	223.5
[M+HCOO]-	599.20690	240.4
[M+CH3COO]-	613.22255	253.2
[M+Na-2H]-	575.18337	230.1
[M]+	554.20815	237.2
[M]-	554.20925	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.21598

231.7

[M+Na]+

577.19792

231.6

[M-H]-

553.20142

240.9

[M+NH4]+

572.24252

234.1

[M+K]+

593.17186

232.2

[M+H-H2O]+

537.20596

223.5

[M+HCOO]-

599.20690

240.4

[M+CH3COO]-

613.22255

253.2

[M+Na-2H]-

575.18337

230.1

[M]+

554.20815

237.2

[M]-

554.20925

237.2

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

Schembl12156765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe