PubChemLite - 3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(C(C5)O)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)

InChIKey

HFTWTHSIMCSLFQ-UHFFFAOYSA-N

Compound name

3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-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	214.8
[M+Na]+	509.32375	221.1
[M-H]-	485.32725	214.9
[M+NH4]+	504.36835	235.6
[M+K]+	525.29769	215.9
[M+H-H2O]+	469.33179	207.1
[M+HCOO]-	531.33273	211.0
[M+CH3COO]-	545.34838	240.1
[M+Na-2H]-	507.30920	215.0
[M]+	486.33398	209.1
[M]-	486.33508	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

214.8

[M+Na]+

509.32375

221.1

[M-H]-

485.32725

214.9

[M+NH4]+

504.36835

235.6

[M+K]+

525.29769

215.9

[M+H-H2O]+

469.33179

207.1

[M+HCOO]-

531.33273

211.0

[M+CH3COO]-

545.34838

240.1

[M+Na-2H]-

507.30920

215.0

[M]+

486.33398

209.1

[M]-

486.33508

209.1

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

3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe