Refchem:1093283 (C28H48O)

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[C@@H]4[C@@]3(CC(=C)[C@@H](C4)O)C)C

InChI

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1

InChIKey

ABRWCGWMRMPLID-HMUOIZGVSA-N

Compound name

(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-methylidene-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	401.377776	208.6
[M+Na]+	423.359718	209.4
[M-H]-	399.363224	209.6
[M+NH4]+	418.404323	227.6
[M+K]+	439.333658	202.2
[M+H-H2O]+	383.367760	202.3
[M+HCOO]-	445.368701	211.1
[M+CH3COO]-	459.384351	229.2
[M+Na-2H]-	421.345166	200.6
[M]+	400.36995142	199.9
[M]-	400.37104858	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.377776

208.6

[M+Na]+

423.359718

209.4

[M-H]-

399.363224

209.6

[M+NH4]+

418.404323

227.6

[M+K]+

439.333658

202.2

[M+H-H2O]+

383.367760

202.3

[M+HCOO]-

445.368701

211.1

[M+CH3COO]-

459.384351

229.2

[M+Na-2H]-

421.345166

200.6

[M]+

400.36995142

199.9

[M]-

400.37104858

199.9

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

Refchem:1093283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe