PubChemLite - (4ar,6br,10r,12ar)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (C29H46O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3[C@@](C1CC=C4C2CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)(CC[C@H](C3(C)C)O)C

InChI

InChI=1S/C29H46O3/c1-25(2)15-16-29(24(31)32)14-9-19-18(20(29)17-25)7-8-22-27(19,5)12-10-21-26(3,4)23(30)11-13-28(21,22)6/h7,19-23,30H,8-17H2,1-6H3,(H,31,32)/t19?,20?,21?,22?,23-,27+,28+,29-/m1/s1

InChIKey

CMHDHRBVZJATBG-RVMGLHFNSA-N

Compound name

(4aR,6bR,10R,12aR)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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]+	443.35198	211.1
[M+Na]+	465.33392	215.2
[M-H]-	441.33742	211.9
[M+NH4]+	460.37852	232.1
[M+K]+	481.30786	209.0
[M+H-H2O]+	425.34196	201.6
[M+HCOO]-	487.34290	208.8
[M+CH3COO]-	501.35855	215.6
[M+Na-2H]-	463.31937	210.0
[M]+	442.34415	202.1
[M]-	442.34525	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

211.1

[M+Na]+

465.33392

215.2

[M-H]-

441.33742

211.9

[M+NH4]+

460.37852

232.1

[M+K]+

481.30786

209.0

[M+H-H2O]+

425.34196

201.6

[M+HCOO]-

487.34290

208.8

[M+CH3COO]-

501.35855

215.6

[M+Na-2H]-

463.31937

210.0

[M]+

442.34415

202.1

[M]-

442.34525

202.1

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

(4ar,6br,10r,12ar)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe