PubChemLite - Nsc76453 (C30H53NS)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)NCCCS5)C)C

InChI

InChI=1S/C30H53NS/c1-21(2)8-6-9-22(3)25-12-13-26-24-11-10-23-20-30(31-18-7-19-32-30)17-16-28(23,4)27(24)14-15-29(25,26)5/h21-27,31H,6-20H2,1-5H3

InChIKey

AYEFUMBGNDUPHC-UHFFFAOYSA-N

Compound name

10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-thiazinane]

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]+	460.39714	217.2
[M+Na]+	482.37908	215.2
[M-H]-	458.38258	216.6
[M+NH4]+	477.42368	234.1
[M+K]+	498.35302	208.2
[M+H-H2O]+	442.38712	208.3
[M+HCOO]-	504.38806	210.0
[M+CH3COO]-	518.40371	219.2
[M+Na-2H]-	480.36453	209.5
[M]+	459.38931	205.9
[M]-	459.39041	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.39714

217.2

[M+Na]+

482.37908

215.2

[M-H]-

458.38258

216.6

[M+NH4]+

477.42368

234.1

[M+K]+

498.35302

208.2

[M+H-H2O]+

442.38712

208.3

[M+HCOO]-

504.38806

210.0

[M+CH3COO]-

518.40371

219.2

[M+Na-2H]-

480.36453

209.5

[M]+

459.38931

205.9

[M]-

459.39041

205.9

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

Nsc76453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe