PubChemLite - 24-isopropyl-22e-dehydrocholesterol (C30H50O)

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/C30H50O/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/h8-10,19-21,23-28,31H,11-18H2,1-7H3/b10-8+/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1

InChIKey

CTYONHPQOUXTOS-OSXDSGIUSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-propan-2-ylhept-3-en-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]+	427.39345	216.3
[M+Na]+	449.37539	215.7
[M-H]-	425.37889	217.0
[M+NH4]+	444.41999	233.8
[M+K]+	465.34933	209.2
[M+H-H2O]+	409.38343	210.0
[M+HCOO]-	471.38437	217.5
[M+CH3COO]-	485.40002	234.5
[M+Na-2H]-	447.36084	206.6
[M]+	426.38562	208.0
[M]-	426.38672	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

216.3

[M+Na]+

449.37539

215.7

[M-H]-

425.37889

217.0

[M+NH4]+

444.41999

233.8

[M+K]+

465.34933

209.2

[M+H-H2O]+

409.38343

210.0

[M+HCOO]-

471.38437

217.5

[M+CH3COO]-

485.40002

234.5

[M+Na-2H]-

447.36084

206.6

[M]+

426.38562

208.0

[M]-

426.38672

208.0

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

24-isopropyl-22e-dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe