PubChemLite - Taraxasterol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C

InChI

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1

InChIKey

XWMMEBCFHUKHEX-ZJJHUPNDSA-N

Compound name

(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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]+	427.39345	207.3
[M+Na]+	449.37539	211.7
[M-H]-	425.37889	209.2
[M+NH4]+	444.41999	229.9
[M+K]+	465.34933	204.0
[M+H-H2O]+	409.38343	196.8
[M+HCOO]-	471.38437	205.4
[M+CH3COO]-	485.40002	212.2
[M+Na-2H]-	447.36084	204.7
[M]+	426.38562	196.5
[M]-	426.38672	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

207.3

[M+Na]+

449.37539

211.7

[M-H]-

425.37889

209.2

[M+NH4]+

444.41999

229.9

[M+K]+

465.34933

204.0

[M+H-H2O]+

409.38343

196.8

[M+HCOO]-

471.38437

205.4

[M+CH3COO]-

485.40002

212.2

[M+Na-2H]-

447.36084

204.7

[M]+

426.38562

196.5

[M]-

426.38672

196.5

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

Taraxasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe