PubChemLite - Capsianoside v (C26H42O10)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)/CO)/CC(/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-

InChIKey

XQQKZIVFXGPJHN-KMRBWUSPSA-N

Compound name

(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic 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]+	515.28508	209.4
[M+Na]+	537.26702	212.0
[M-H]-	513.27052	211.4
[M+NH4]+	532.31162	208.9
[M+K]+	553.24096	209.7
[M+H-H2O]+	497.27506	216.0
[M+HCOO]-	559.27600	214.1
[M+CH3COO]-	573.29165	234.6
[M+Na-2H]-	535.25247	196.2
[M]+	514.27725	204.7
[M]-	514.27835	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.28508

209.4

[M+Na]+

537.26702

212.0

[M-H]-

513.27052

211.4

[M+NH4]+

532.31162

208.9

[M+K]+

553.24096

209.7

[M+H-H2O]+

497.27506

216.0

[M+HCOO]-

559.27600

214.1

[M+CH3COO]-

573.29165

234.6

[M+Na-2H]-

535.25247

196.2

[M]+

514.27725

204.7

[M]-

514.27835

204.7

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

Capsianoside v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe