PubChemLite - Beta-sitosterol (C29H50O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

InChI

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

KZJWDPNRJALLNS-VJSFXXLFSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	415.39345	213.8
[M+Na]+	437.37539	213.6
[M-H]-	413.37889	214.7
[M+NH4]+	432.41999	232.0
[M+K]+	453.34933	207.2
[M+H-H2O]+	397.38343	207.1
[M+HCOO]-	459.38437	216.2
[M+CH3COO]-	473.40002	232.0
[M+Na-2H]-	435.36084	205.6
[M]+	414.38562	206.6
[M]-	414.38672	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.39345

213.8

[M+Na]+

437.37539

213.6

[M-H]-

413.37889

214.7

[M+NH4]+

432.41999

232.0

[M+K]+

453.34933

207.2

[M+H-H2O]+

397.38343

207.1

[M+HCOO]-

459.38437

216.2

[M+CH3COO]-

473.40002

232.0

[M+Na-2H]-

435.36084

205.6

[M]+

414.38562

206.6

[M]-

414.38672

206.6

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

Beta-sitosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe