PubChemLite - (3beta,4alpha,5alpha)-4,4-dimethylcholest-8-en-3-ol (C29H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C

InChI

InChI=1S/C29H50O/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/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1

InChIKey

FYHRVINOXYETMN-HFPXORMNSA-N

Compound name

(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-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]+	415.39345	211.2
[M+Na]+	437.37539	213.5
[M-H]-	413.37889	212.8
[M+NH4]+	432.41999	231.8
[M+K]+	453.34933	206.7
[M+H-H2O]+	397.38343	204.8
[M+HCOO]-	459.38437	214.7
[M+CH3COO]-	473.40002	232.0
[M+Na-2H]-	435.36084	204.9
[M]+	414.38562	205.5
[M]-	414.38672	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.39345

211.2

[M+Na]+

437.37539

213.5

[M-H]-

413.37889

212.8

[M+NH4]+

432.41999

231.8

[M+K]+

453.34933

206.7

[M+H-H2O]+

397.38343

204.8

[M+HCOO]-

459.38437

214.7

[M+CH3COO]-

473.40002

232.0

[M+Na-2H]-

435.36084

204.9

[M]+

414.38562

205.5

[M]-

414.38672

205.5

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

(3beta,4alpha,5alpha)-4,4-dimethylcholest-8-en-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe