PubChemLite - Pelargonidin 3-(6''-succinyl-glucoside) (C25H25O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CCC(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChIKey

UBUSYXLSGMWUJJ-WVXUANQFSA-O

Compound name

4-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic 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]+	534.13678	221.8
[M+Na]+	556.11872	223.6
[M-H]-	532.12222	225.1
[M+NH4]+	551.16332	219.5
[M+K]+	572.09266	220.1
[M+H-H2O]+	516.12676	214.0
[M+HCOO]-	578.12770	225.9
[M+CH3COO]-	592.14335	231.3
[M+Na-2H]-	554.10417	247.2
[M]+	533.12895	223.8
[M]-	533.13005	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.13678

221.8

[M+Na]+

556.11872

223.6

[M-H]-

532.12222

225.1

[M+NH4]+

551.16332

219.5

[M+K]+

572.09266

220.1

[M+H-H2O]+

516.12676

214.0

[M+HCOO]-

578.12770

225.9

[M+CH3COO]-

592.14335

231.3

[M+Na-2H]-

554.10417

247.2

[M]+

533.12895

223.8

[M]-

533.13005

223.8

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

Pelargonidin 3-(6''-succinyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe