PubChemLite - Nsc 65675 (C28H48O3S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)C)C)C

InChI

InChI=1S/C28H48O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

YTROJFDFIWPAAS-PXBBAZSNSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

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]+	465.33971	216.0
[M+Na]+	487.32165	217.1
[M-H]-	463.32515	217.9
[M+NH4]+	482.36625	233.3
[M+K]+	503.29559	212.6
[M+H-H2O]+	447.32969	210.8
[M+HCOO]-	509.33063	215.8
[M+CH3COO]-	523.34628	237.2
[M+Na-2H]-	485.30710	212.2
[M]+	464.33188	215.6
[M]-	464.33298	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.33971

216.0

[M+Na]+

487.32165

217.1

[M-H]-

463.32515

217.9

[M+NH4]+

482.36625

233.3

[M+K]+

503.29559

212.6

[M+H-H2O]+

447.32969

210.8

[M+HCOO]-

509.33063

215.8

[M+CH3COO]-

523.34628

237.2

[M+Na-2H]-

485.30710

212.2

[M]+

464.33188

215.6

[M]-

464.33298

215.6

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

Nsc 65675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe