PubChemLite - Kw-2581 (C25H36N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)C(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OS(=O)(=O)N)C

InChI

InChI=1S/C25H36N2O4S/c1-15(2)27(16(3)4)24(28)23-11-10-22-21-8-6-17-14-18(31-32(26,29)30)7-9-19(17)20(21)12-13-25(22,23)5/h7,9,11,14-16,20-22H,6,8,10,12-13H2,1-5H3,(H2,26,29,30)/t20-,21-,22+,25+/m1/s1

InChIKey

OCJKMKKDAMUFAY-APDHKMKFSA-N

Compound name

[(8S,9S,13S,14S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] 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]+	461.24688	207.9
[M+Na]+	483.22882	210.0
[M-H]-	459.23232	212.1
[M+NH4]+	478.27342	222.9
[M+K]+	499.20276	207.9
[M+H-H2O]+	443.23686	202.5
[M+HCOO]-	505.23780	214.2
[M+CH3COO]-	519.25345	242.4
[M+Na-2H]-	481.21427	206.8
[M]+	460.23905	209.5
[M]-	460.24015	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24688

207.9

[M+Na]+

483.22882

210.0

[M-H]-

459.23232

212.1

[M+NH4]+

478.27342

222.9

[M+K]+

499.20276

207.9

[M+H-H2O]+

443.23686

202.5

[M+HCOO]-

505.23780

214.2

[M+CH3COO]-

519.25345

242.4

[M+Na-2H]-

481.21427

206.8

[M]+

460.23905

209.5

[M]-

460.24015

209.5

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

Kw-2581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe