PubChemLite - Cholestane-3,7-dione, (8x,9x,14x)- (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2C(=O)CC4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-23,25H,6-16H2,1-5H3/t18-,19?,21-,22?,23?,25?,26+,27-/m1/s1

InChIKey

GLGKHJIHOAQVPU-YIHXIBGJSA-N

Compound name

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

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]+	401.34142	205.4
[M+Na]+	423.32336	207.1
[M-H]-	399.32686	208.0
[M+NH4]+	418.36796	224.9
[M+K]+	439.29730	201.1
[M+H-H2O]+	383.33140	198.9
[M+HCOO]-	445.33234	210.1
[M+CH3COO]-	459.34799	230.0
[M+Na-2H]-	421.30881	198.7
[M]+	400.33359	199.0
[M]-	400.33469	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

205.4

[M+Na]+

423.32336

207.1

[M-H]-

399.32686

208.0

[M+NH4]+

418.36796

224.9

[M+K]+

439.29730

201.1

[M+H-H2O]+

383.33140

198.9

[M+HCOO]-

445.33234

210.1

[M+CH3COO]-

459.34799

230.0

[M+Na-2H]-

421.30881

198.7

[M]+

400.33359

199.0

[M]-

400.33469

199.0

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

Cholestane-3,7-dione, (8x,9x,14x)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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