PubChemLite - Cyclopassifloic acid b (C31H52O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)(CO)O

InChI

InChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36)

InChIKey

WXPOFBIHDUXUII-UHFFFAOYSA-N

Compound name

4,6-dihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-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]+	521.38368	221.4
[M+Na]+	543.36562	223.6
[M-H]-	519.36912	219.8
[M+NH4]+	538.41022	233.7
[M+K]+	559.33956	221.3
[M+H-H2O]+	503.37366	222.1
[M+HCOO]-	565.37460	213.9
[M+CH3COO]-	579.39025	241.4
[M+Na-2H]-	541.35107	219.7
[M]+	520.37585	221.3
[M]-	520.37695	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.38368

221.4

[M+Na]+

543.36562

223.6

[M-H]-

519.36912

219.8

[M+NH4]+

538.41022

233.7

[M+K]+

559.33956

221.3

[M+H-H2O]+

503.37366

222.1

[M+HCOO]-

565.37460

213.9

[M+CH3COO]-

579.39025

241.4

[M+Na-2H]-

541.35107

219.7

[M]+

520.37585

221.3

[M]-

520.37695

221.3

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

Cyclopassifloic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe