PubChemLite - 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (C35H56O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)

InChIKey

GZQIINDHMUJEAM-UHFFFAOYSA-N

Compound name

1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,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]+	589.40988	241.7
[M+Na]+	611.39182	243.5
[M-H]-	587.39532	242.1
[M+NH4]+	606.43642	253.9
[M+K]+	627.36576	241.0
[M+H-H2O]+	571.39986	231.9
[M+HCOO]-	633.40080	230.5
[M+CH3COO]-	647.41645	258.6
[M+Na-2H]-	609.37727	237.4
[M]+	588.40205	233.6
[M]-	588.40315	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.40988

241.7

[M+Na]+

611.39182

243.5

[M-H]-

587.39532

242.1

[M+NH4]+

606.43642

253.9

[M+K]+

627.36576

241.0

[M+H-H2O]+

571.39986

231.9

[M+HCOO]-

633.40080

230.5

[M+CH3COO]-

647.41645

258.6

[M+Na-2H]-

609.37727

237.4

[M]+

588.40205

233.6

[M]-

588.40315

233.6

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

1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,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