PubChemLite - Bassiaic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)

InChIKey

FJGGNIPUSLFYJJ-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid

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]+	487.34181	218.7
[M+Na]+	509.32375	224.6
[M-H]-	485.32725	217.7
[M+NH4]+	504.36835	238.8
[M+K]+	525.29769	219.1
[M+H-H2O]+	469.33179	210.8
[M+HCOO]-	531.33273	214.8
[M+CH3COO]-	545.34838	222.8
[M+Na-2H]-	507.30920	219.6
[M]+	486.33398	213.1
[M]-	486.33508	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

218.7

[M+Na]+

509.32375

224.6

[M-H]-

485.32725

217.7

[M+NH4]+

504.36835

238.8

[M+K]+

525.29769

219.1

[M+H-H2O]+

469.33179

210.8

[M+HCOO]-

531.33273

214.8

[M+CH3COO]-

545.34838

222.8

[M+Na-2H]-

507.30920

219.6

[M]+

486.33398

213.1

[M]-

486.33508

213.1

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

Bassiaic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe