PubChemLite - Schembl26642814 (C27H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2=C3C=CC4=C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21,23,25,28H,6-8,11-16H2,1-5H3/t19-,21+,23-,25+,26+,27-/m1/s1

InChIKey

IRWHGBOEXIKZOS-RQZUOROGSA-N

Compound name

(3S,9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-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]+	383.33086	202.9
[M+Na]+	405.31280	206.0
[M-H]-	381.31630	205.3
[M+NH4]+	400.35740	222.8
[M+K]+	421.28674	199.2
[M+H-H2O]+	365.32084	195.9
[M+HCOO]-	427.32178	210.2
[M+CH3COO]-	441.33743	224.5
[M+Na-2H]-	403.29825	198.8
[M]+	382.32303	198.7
[M]-	382.32413	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

202.9

[M+Na]+

405.31280

206.0

[M-H]-

381.31630

205.3

[M+NH4]+

400.35740

222.8

[M+K]+

421.28674

199.2

[M+H-H2O]+

365.32084

195.9

[M+HCOO]-

427.32178

210.2

[M+CH3COO]-

441.33743

224.5

[M+Na-2H]-

403.29825

198.8

[M]+

382.32303

198.7

[M]-

382.32413

198.7

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

Schembl26642814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe