PubChemLite - Capsianoside iv (C32H52O13)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)/C)/CC/C=C(\C)/C(=O)O

InChI

InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+

InChIKey

JZULENLOKOXFRW-MZKRGWHTSA-N

Compound name

(2E,6E,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-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]+	645.34808	244.5
[M+Na]+	667.33002	243.7
[M+NH4]+	662.37462	240.6
[M+K]+	683.30396	240.9
[M-H]-	643.33352	243.5
[M+Na-2H]-	665.31547	256.4
[M]+	644.34025	243.0
[M]-	644.34135	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.34808

244.5

[M+Na]+

667.33002

243.7

[M+NH4]+

662.37462

240.6

[M+K]+

683.30396

240.9

[M-H]-

643.33352

243.5

[M+Na-2H]-

665.31547

256.4

[M]+

644.34025

243.0

[M]-

644.34135

243.0

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

Capsianoside iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe