PubChemLite - 4,4-dimethyl-14a-hydroxymethyl-5a-cholesta-8-en-3b-ol (C30H52O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO

InChI

InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1

InChIKey

SJPDNXKPBQHPMZ-XQVXCQOBSA-N

Compound name

(3S,10S,13R,14S)-14-(hydroxymethyl)-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-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]+	445.40401	216.7
[M+Na]+	467.38595	219.4
[M-H]-	443.38945	217.0
[M+NH4]+	462.43055	237.3
[M+K]+	483.35989	212.6
[M+H-H2O]+	427.39399	211.1
[M+HCOO]-	489.39493	218.5
[M+CH3COO]-	503.41058	234.4
[M+Na-2H]-	465.37140	211.4
[M]+	444.39618	211.9
[M]-	444.39728	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

216.7

[M+Na]+

467.38595

219.4

[M-H]-

443.38945

217.0

[M+NH4]+

462.43055

237.3

[M+K]+

483.35989

212.6

[M+H-H2O]+

427.39399

211.1

[M+HCOO]-

489.39493

218.5

[M+CH3COO]-

503.41058

234.4

[M+Na-2H]-

465.37140

211.4

[M]+

444.39618

211.9

[M]-

444.39728

211.9

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

4,4-dimethyl-14a-hydroxymethyl-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe