PubChemLite - Calenduladiol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3

InChIKey

AJBZENLMTKDAEK-UHFFFAOYSA-N

Compound name

3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-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	212.6
[M+Na]+	465.37029	218.5
[M+NH4]+	460.41489	227.8
[M+K]+	481.34423	204.3
[M-H]-	441.37379	214.4
[M+Na-2H]-	463.35574	214.1
[M]+	442.38052	214.6
[M]-	442.38162	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

212.6

[M+Na]+

465.37029

218.5

[M+NH4]+

460.41489

227.8

[M+K]+

481.34423

204.3

[M-H]-

441.37379

214.4

[M+Na-2H]-

463.35574

214.1

[M]+

442.38052

214.6

[M]-

442.38162

214.6

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

Calenduladiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe