PubChemLite - Ursadiol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)C)(C)C)C)(C)C)O

InChI

InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1

InChIKey

RTLXJEJRLWILSU-GWNGJUQLSA-N

Compound name

(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol

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]+	443.38835	209.3
[M+Na]+	465.37029	215.4
[M-H]-	441.37379	210.8
[M+NH4]+	460.41489	232.7
[M+K]+	481.34423	208.6
[M+H-H2O]+	425.37833	199.2
[M+HCOO]-	487.37927	207.5
[M+CH3COO]-	501.39492	214.6
[M+Na-2H]-	463.35574	209.1
[M]+	442.38052	201.6
[M]-	442.38162	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

209.3

[M+Na]+

465.37029

215.4

[M-H]-

441.37379

210.8

[M+NH4]+

460.41489

232.7

[M+K]+

481.34423

208.6

[M+H-H2O]+

425.37833

199.2

[M+HCOO]-

487.37927

207.5

[M+CH3COO]-

501.39492

214.6

[M+Na-2H]-

463.35574

209.1

[M]+

442.38052

201.6

[M]-

442.38162

201.6

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

Ursadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe