PubChemLite - 4a-hydroxymethyl-4b-methyl-5a-cholesta-8-en-3b-ol (C29H50O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C

InChI

InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1

InChIKey

UVSRXDFMOZKKGE-AEWFMJFUSA-N

Compound name

(3S,4R,10S,13R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	431.38835	214.9
[M+Na]+	453.37029	216.7
[M-H]-	429.37379	215.1
[M+NH4]+	448.41489	234.1
[M+K]+	469.34423	210.0
[M+H-H2O]+	413.37833	209.0
[M+HCOO]-	475.37927	217.0
[M+CH3COO]-	489.39492	231.8
[M+Na-2H]-	451.35574	208.7
[M]+	430.38052	209.1
[M]-	430.38162	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.38835

214.9

[M+Na]+

453.37029

216.7

[M-H]-

429.37379

215.1

[M+NH4]+

448.41489

234.1

[M+K]+

469.34423

210.0

[M+H-H2O]+

413.37833

209.0

[M+HCOO]-

475.37927

217.0

[M+CH3COO]-

489.39492

231.8

[M+Na-2H]-

451.35574

208.7

[M]+

430.38052

209.1

[M]-

430.38162

209.1

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

4a-hydroxymethyl-4b-methyl-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe