PubChemLite - Cofaryloside (C26H42O10)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1CCC34C2(CCC(C3)C(C4)(CO)O)O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3

InChIKey

VEZJUFUSLIUNOY-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

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]+	515.28508	220.3
[M+Na]+	537.26702	222.5
[M-H]-	513.27052	217.3
[M+NH4]+	532.31162	234.8
[M+K]+	553.24096	220.8
[M+H-H2O]+	497.27506	217.2
[M+HCOO]-	559.27600	212.8
[M+CH3COO]-	573.29165	232.7
[M+Na-2H]-	535.25247	220.9
[M]+	514.27725	215.5
[M]-	514.27835	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.28508

220.3

[M+Na]+

537.26702

222.5

[M-H]-

513.27052

217.3

[M+NH4]+

532.31162

234.8

[M+K]+

553.24096

220.8

[M+H-H2O]+

497.27506

217.2

[M+HCOO]-

559.27600

212.8

[M+CH3COO]-

573.29165

232.7

[M+Na-2H]-

535.25247

220.9

[M]+

514.27725

215.5

[M]-

514.27835

215.5

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

Cofaryloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe