10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C31H48O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CC(C1O)O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)OC)C(=O)O)C)C)C

InChI

InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)

InChIKey

XINANDRKNJRDBH-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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]+	517.352376	222.6
[M+Na]+	539.334318	227.1
[M-H]-	515.337824	221.9
[M+NH4]+	534.378923	241.8
[M+K]+	555.308258	223.3
[M+H-H2O]+	499.342360	215.1
[M+HCOO]-	561.343301	217.6
[M+CH3COO]-	575.358951	244.0
[M+Na-2H]-	537.319766	222.3
[M]+	516.34455142	217.6
[M]-	516.34564858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.352376

222.6

[M+Na]+

539.334318

227.1

[M-H]-

515.337824

221.9

[M+NH4]+

534.378923

241.8

[M+K]+

555.308258

223.3

[M+H-H2O]+

499.342360

215.1

[M+HCOO]-

561.343301

217.6

[M+CH3COO]-

575.358951

244.0

[M+Na-2H]-

537.319766

222.3

[M]+

516.34455142

217.6

[M]-

516.34564858

217.6

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

10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe