4,4-dimethylcholesta-8(9),14-dien-3beta-ol (C29H48O)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCCC(C)C)[C@@H]1CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@]3(CC[C@H](C4(C)C)O)C)C

InChI

InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25-,26+,28-,29-/m0/s1

InChIKey

OGQJUYXFIOFTMA-RNDGVDNBSA-N

Compound name

(3R,5R,10R,13S,17S)-4,4,10,13-tetramethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[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]+	413.377776	210.0
[M+Na]+	435.359718	213.2
[M-H]-	411.363224	212.1
[M+NH4]+	430.404323	230.8
[M+K]+	451.333658	206.4
[M+H-H2O]+	395.367760	203.4
[M+HCOO]-	457.368701	215.0
[M+CH3COO]-	471.384351	231.6
[M+Na-2H]-	433.345166	204.6
[M]+	412.36995142	205.8
[M]-	412.37104858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

210.0

[M+Na]+

435.359718

213.2

[M-H]-

411.363224

212.1

[M+NH4]+

430.404323

230.8

[M+K]+

451.333658

206.4

[M+H-H2O]+

395.367760

203.4

[M+HCOO]-

457.368701

215.0

[M+CH3COO]-

471.384351

231.6

[M+Na-2H]-

433.345166

204.6

[M]+

412.36995142

205.8

[M]-

412.37104858

205.8

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

4,4-dimethylcholesta-8(9),14-dien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe