Colestolone (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

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

InChIKey

LINVVMHRTUSXHL-GGVPDPBRSA-N

Compound name

(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

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]+	401.341416	206.1
[M+Na]+	423.323358	208.1
[M-H]-	399.326864	207.8
[M+NH4]+	418.367963	225.1
[M+K]+	439.297298	201.8
[M+H-H2O]+	383.331400	199.8
[M+HCOO]-	445.332341	210.6
[M+CH3COO]-	459.347991	228.0
[M+Na-2H]-	421.308806	199.9
[M]+	400.33359142	200.1
[M]-	400.33468858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.341416

206.1

[M+Na]+

423.323358

208.1

[M-H]-

399.326864

207.8

[M+NH4]+

418.367963

225.1

[M+K]+

439.297298

201.8

[M+H-H2O]+

383.331400

199.8

[M+HCOO]-

445.332341

210.6

[M+CH3COO]-

459.347991

228.0

[M+Na-2H]-

421.308806

199.9

[M]+

400.33359142

200.1

[M]-

400.33468858

200.1

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

Colestolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe