PubChemLite - Nsc643723 (C28H46O3S)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CSC(=O)C)C)C

InChI

InChI=1S/C28H46O3S/c1-18(6-11-26(30)31-5)23-9-10-24-22-8-7-21-16-20(17-32-19(2)29)12-14-27(21,3)25(22)13-15-28(23,24)4/h18,20-25H,6-17H2,1-5H3

InChIKey

ZHGHPEKBULRNJH-UHFFFAOYSA-N

Compound name

methyl 4-[3-(acetylsulfanylmethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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]+	463.32405	216.3
[M+Na]+	485.30599	215.9
[M-H]-	461.30949	217.6
[M+NH4]+	480.35059	233.4
[M+K]+	501.27993	211.5
[M+H-H2O]+	445.31403	210.9
[M+HCOO]-	507.31497	215.1
[M+CH3COO]-	521.33062	236.6
[M+Na-2H]-	483.29144	209.1
[M]+	462.31622	214.0
[M]-	462.31732	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32405

216.3

[M+Na]+

485.30599

215.9

[M-H]-

461.30949

217.6

[M+NH4]+

480.35059

233.4

[M+K]+

501.27993

211.5

[M+H-H2O]+

445.31403

210.9

[M+HCOO]-

507.31497

215.1

[M+CH3COO]-

521.33062

236.6

[M+Na-2H]-

483.29144

209.1

[M]+

462.31622

214.0

[M]-

462.31732

214.0

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

Nsc643723

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe