PubChemLite - Cyclopassifloic acid e (C31H52O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)(C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O)O)(CO)O

InChI

InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)

InChIKey

DXAVXXNAJINCIJ-UHFFFAOYSA-N

Compound name

15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6,14-trihydroxy-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]+	553.37348	225.3
[M+Na]+	575.35542	227.5
[M-H]-	551.35892	221.4
[M+NH4]+	570.40002	235.4
[M+K]+	591.32936	226.1
[M+H-H2O]+	535.36346	228.5
[M+HCOO]-	597.36440	214.6
[M+CH3COO]-	611.38005	243.5
[M+Na-2H]-	573.34087	227.4
[M]+	552.36565	226.3
[M]-	552.36675	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.37348

225.3

[M+Na]+

575.35542

227.5

[M-H]-

551.35892

221.4

[M+NH4]+

570.40002

235.4

[M+K]+

591.32936

226.1

[M+H-H2O]+

535.36346

228.5

[M+HCOO]-

597.36440

214.6

[M+CH3COO]-

611.38005

243.5

[M+Na-2H]-

573.34087

227.4

[M]+

552.36565

226.3

[M]-

552.36675

226.3

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

Cyclopassifloic acid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe