PubChemLite - 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol (C29H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[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/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1

InChIKey

UVNXFLZMQCAWCP-RCTKLBHESA-N

Compound name

(3S,5R,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-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	210.7
[M+Na]+	437.37539	217.9
[M+NH4]+	432.41999	223.7
[M+K]+	453.34933	205.9
[M-H]-	413.37889	213.1
[M+Na-2H]-	435.36084	211.9
[M]+	414.38562	212.8
[M]-	414.38672	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.39345

210.7

[M+Na]+

437.37539

217.9

[M+NH4]+

432.41999

223.7

[M+K]+

453.34933

205.9

[M-H]-

413.37889

213.1

[M+Na-2H]-

435.36084

211.9

[M]+

414.38562

212.8

[M]-

414.38672

212.8

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

4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe