PubChemLite - Uvaol (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO

InChI

InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

InChIKey

XUARCIYIVXVTAE-ZAPOICBTSA-N

Compound name

(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-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]+	443.38835	212.3
[M+Na]+	465.37029	217.0
[M-H]-	441.37379	213.3
[M+NH4]+	460.41489	233.8
[M+K]+	481.34423	209.8
[M+H-H2O]+	425.37833	202.2
[M+HCOO]-	487.37927	210.3
[M+CH3COO]-	501.39492	216.9
[M+Na-2H]-	463.35574	210.7
[M]+	442.38052	203.6
[M]-	442.38162	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

212.3

[M+Na]+

465.37029

217.0

[M-H]-

441.37379

213.3

[M+NH4]+

460.41489

233.8

[M+K]+

481.34423

209.8

[M+H-H2O]+

425.37833

202.2

[M+HCOO]-

487.37927

210.3

[M+CH3COO]-

501.39492

216.9

[M+Na-2H]-

463.35574

210.7

[M]+

442.38052

203.6

[M]-

442.38162

203.6

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

Uvaol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe