PubChemLite - Pelargonidin 3-o-rutinoside betaine (C27H30O14)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-28,30-36H,9H2,1H3/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

InChIKey

QCORKUZRFLLFCU-ASZXTAQUSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one

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]+	579.17088	232.0
[M+Na]+	601.15282	232.5
[M+NH4]+	596.19742	231.7
[M+K]+	617.12676	238.1
[M-H]-	577.15632	225.2
[M+Na-2H]-	599.13827	250.3
[M]+	578.16305	229.7
[M]-	578.16415	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

232.0

[M+Na]+

601.15282

232.5

[M+NH4]+

596.19742

231.7

[M+K]+

617.12676

238.1

[M-H]-

577.15632

225.2

[M+Na-2H]-

599.13827

250.3

[M]+

578.16305

229.7

[M]-

578.16415

229.7

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

Pelargonidin 3-o-rutinoside betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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