PubChemLite - 24-isopropenyl-22e-dehydrocholesterol (C30H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/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/C30H48O/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/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3/b10-8+/t21-,23+,24?,25+,26-,27+,28+,29+,30-/m1/s1

InChIKey

BALNAVKTUKBYSD-KVNPXXKRSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E)-6-methyl-5-propan-2-ylhepta-3,6-dien-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]+	425.37778	214.8
[M+Na]+	447.35972	214.5
[M-H]-	423.36322	215.5
[M+NH4]+	442.40432	232.3
[M+K]+	463.33366	207.4
[M+H-H2O]+	407.36776	208.6
[M+HCOO]-	469.36870	216.2
[M+CH3COO]-	483.38435	233.8
[M+Na-2H]-	445.34517	205.1
[M]+	424.36995	205.9
[M]-	424.37105	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

214.8

[M+Na]+

447.35972

214.5

[M-H]-

423.36322

215.5

[M+NH4]+

442.40432

232.3

[M+K]+

463.33366

207.4

[M+H-H2O]+

407.36776

208.6

[M+HCOO]-

469.36870

216.2

[M+CH3COO]-

483.38435

233.8

[M+Na-2H]-

445.34517

205.1

[M]+

424.36995

205.9

[M]-

424.37105

205.9

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

24-isopropenyl-22e-dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe