PubChemLite - 25-methyl-24-isopropenyl-cholesterol (C31H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C(=C)C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C31H52O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)15-17-30(22,7)28(24)16-18-31(26,27)8/h10,21,23-28,32H,1,9,11-19H2,2-8H3/t21-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1

InChIKey

XSDDNSUCLCIHER-PIANLKICSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	441.40910	219.5
[M+Na]+	463.39104	219.1
[M-H]-	439.39454	220.2
[M+NH4]+	458.43564	236.7
[M+K]+	479.36498	212.6
[M+H-H2O]+	423.39908	213.7
[M+HCOO]-	485.40002	219.9
[M+CH3COO]-	499.41567	236.9
[M+Na-2H]-	461.37649	211.9
[M]+	440.40127	211.9
[M]-	440.40237	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

219.5

[M+Na]+

463.39104

219.1

[M-H]-

439.39454

220.2

[M+NH4]+

458.43564

236.7

[M+K]+

479.36498

212.6

[M+H-H2O]+

423.39908

213.7

[M+HCOO]-

485.40002

219.9

[M+CH3COO]-

499.41567

236.9

[M+Na-2H]-

461.37649

211.9

[M]+

440.40127

211.9

[M]-

440.40237

211.9

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

25-methyl-24-isopropenyl-cholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe