PubChemLite - Pelargonidin 3-(6-p-coumaroyl)glucoside (C30H27O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1

InChIKey

VZPBBOAZFCREMQ-SHPGVJHPSA-O

Compound name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	580.15755	239.3
[M+Na]+	602.13949	241.1
[M-H]-	578.14299	245.6
[M+NH4]+	597.18409	234.8
[M+K]+	618.11343	236.0
[M+H-H2O]+	562.14753	229.5
[M+HCOO]-	624.14847	243.3
[M+CH3COO]-	638.16412	240.0
[M+Na-2H]-	600.12494	238.5
[M]+	579.14972	239.5
[M]-	579.15082	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.15755

239.3

[M+Na]+

602.13949

241.1

[M-H]-

578.14299

245.6

[M+NH4]+

597.18409

234.8

[M+K]+

618.11343

236.0

[M+H-H2O]+

562.14753

229.5

[M+HCOO]-

624.14847

243.3

[M+CH3COO]-

638.16412

240.0

[M+Na-2H]-

600.12494

238.5

[M]+

579.14972

239.5

[M]-

579.15082

239.5

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

Pelargonidin 3-(6-p-coumaroyl)glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe