PubChemLite - 4alpha,23,24-trimethyl-5alpha-cholest-17(20)-en-3beta-ol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3C4CC/C(=C(/C)\CC(C)C(C)C(C)C)/[C@]4(CCC3[C@]2(CC[C@@H]1O)C)C

InChI

InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h18-19,21-23,25-28,31H,9-17H2,1-8H3/b24-20+/t19?,21?,22-,23?,25-,26?,27?,28-,29+,30-/m0/s1

InChIKey

KNPKKSRQOSDIJN-UAEWGDPZSA-N

Compound name

(3S,4S,5S,10R,13S,17E)-4,10,13-trimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-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]+	429.40910	216.0
[M+Na]+	451.39104	215.4
[M-H]-	427.39454	216.6
[M+NH4]+	446.43564	233.7
[M+K]+	467.36498	209.1
[M+H-H2O]+	411.39908	210.4
[M+HCOO]-	473.40002	215.7
[M+CH3COO]-	487.41567	236.2
[M+Na-2H]-	449.37649	205.0
[M]+	428.40127	206.7
[M]-	428.40237	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

216.0

[M+Na]+

451.39104

215.4

[M-H]-

427.39454

216.6

[M+NH4]+

446.43564

233.7

[M+K]+

467.36498

209.1

[M+H-H2O]+

411.39908

210.4

[M+HCOO]-

473.40002

215.7

[M+CH3COO]-

487.41567

236.2

[M+Na-2H]-

449.37649

205.0

[M]+

428.40127

206.7

[M]-

428.40237

206.7

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

4alpha,23,24-trimethyl-5alpha-cholest-17(20)-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe