PubChemLite - Avasimibe (C29H43NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)

InChIKey

PTQXTEKSNBVPQJ-UHFFFAOYSA-N

Compound name

[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

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]+	502.29858	223.3
[M+Na]+	524.28052	231.5
[M+NH4]+	519.32512	226.9
[M+K]+	540.25446	226.1
[M-H]-	500.28402	224.7
[M+Na-2H]-	522.26597	225.6
[M]+	501.29075	225.2
[M]-	501.29185	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.29858

223.3

[M+Na]+

524.28052

231.5

[M+NH4]+

519.32512

226.9

[M+K]+

540.25446

226.1

[M-H]-

500.28402

224.7

[M+Na-2H]-

522.26597

225.6

[M]+

501.29075

225.2

[M]-

501.29185

225.2

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

Avasimibe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe