PubChemLite - 24-isopropyl-cholesterol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(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/C30H52O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,19-21,23-28,31H,8,10-18H2,1-7H3/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1

InChIKey

MVDZEJXAUJRFGW-XKTYQPJFSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-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]+	429.40910	217.6
[M+Na]+	451.39104	216.6
[M-H]-	427.39454	218.2
[M+NH4]+	446.43564	235.0
[M+K]+	467.36498	210.7
[M+H-H2O]+	411.39908	211.2
[M+HCOO]-	473.40002	218.6
[M+CH3COO]-	487.41567	235.8
[M+Na-2H]-	449.37649	207.8
[M]+	428.40127	210.0
[M]-	428.40237	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

217.6

[M+Na]+

451.39104

216.6

[M-H]-

427.39454

218.2

[M+NH4]+

446.43564

235.0

[M+K]+

467.36498

210.7

[M+H-H2O]+

411.39908

211.2

[M+HCOO]-

473.40002

218.6

[M+CH3COO]-

487.41567

235.8

[M+Na-2H]-

449.37649

207.8

[M]+

428.40127

210.0

[M]-

428.40237

210.0

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

24-isopropyl-cholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe