PubChemLite - Nsc651007 (C30H50OS)

Structural Information

Molecular Formula

SMILES

CC(CCC1C(S1)(C)C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C

InChI

InChI=1S/C30H50OS/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h19-20,23-25,31H,9-18H2,1-8H3

InChIKey

GVPPAVINGHXLKM-UHFFFAOYSA-N

Compound name

17-[4-(3,3-dimethylthiiran-2-yl)butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	459.36553	201.3
[M+Na]+	481.34747	206.7
[M-H]-	457.35097	205.8
[M+NH4]+	476.39207	219.2
[M+K]+	497.32141	203.6
[M+H-H2O]+	441.35551	197.5
[M+HCOO]-	503.35645	199.4
[M+CH3COO]-	517.37210	207.6
[M+Na-2H]-	479.33292	199.1
[M]+	458.35770	203.5
[M]-	458.35880	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.36553

201.3

[M+Na]+

481.34747

206.7

[M-H]-

457.35097

205.8

[M+NH4]+

476.39207

219.2

[M+K]+

497.32141

203.6

[M+H-H2O]+

441.35551

197.5

[M+HCOO]-

503.35645

199.4

[M+CH3COO]-

517.37210

207.6

[M+Na-2H]-

479.33292

199.1

[M]+

458.35770

203.5

[M]-

458.35880

203.5

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

Nsc651007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe