PubChemLite - Pelargonin (C27H31O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

InChI

InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

InChIKey

SLCKJKWFULXZBD-ZOTFFYTFSA-O

Compound name

(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	596.17358	233.2
[M+Na]+	618.15552	238.8
[M-H]-	594.15902	227.8
[M+NH4]+	613.20012	235.7
[M+K]+	634.12946	235.3
[M+H-H2O]+	578.16356	226.9
[M+HCOO]-	640.16450	237.7
[M+CH3COO]-	654.18015	241.7
[M+Na-2H]-	616.14097	258.1
[M]+	595.16575	254.1
[M]-	595.16685	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.17358

233.2

[M+Na]+

618.15552

238.8

[M-H]-

594.15902

227.8

[M+NH4]+

613.20012

235.7

[M+K]+

634.12946

235.3

[M+H-H2O]+

578.16356

226.9

[M+HCOO]-

640.16450

237.7

[M+CH3COO]-

654.18015

241.7

[M+Na-2H]-

616.14097

258.1

[M]+

595.16575

254.1

[M]-

595.16685

254.1

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

Pelargonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe