PubChemLite - Prunin 3''-p-coumarate (C30H28O12)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C30H28O12/c31-14-24-27(37)29(42-25(36)10-3-15-1-6-17(32)7-2-15)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+

InChIKey

BEHIONSZUBFJLA-XCVCLJGOSA-N

Compound name

[3,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-4-yl] (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]+	581.16538	233.8
[M+Na]+	603.14732	235.5
[M-H]-	579.15082	240.4
[M+NH4]+	598.19192	230.2
[M+K]+	619.12126	236.3
[M+H-H2O]+	563.15536	222.1
[M+HCOO]-	625.15630	237.4
[M+CH3COO]-	639.17195	250.3
[M+Na-2H]-	601.13277	229.4
[M]+	580.15755	233.9
[M]-	580.15865	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.16538

233.8

[M+Na]+

603.14732

235.5

[M-H]-

579.15082

240.4

[M+NH4]+

598.19192

230.2

[M+K]+

619.12126

236.3

[M+H-H2O]+

563.15536

222.1

[M+HCOO]-

625.15630

237.4

[M+CH3COO]-

639.17195

250.3

[M+Na-2H]-

601.13277

229.4

[M]+

580.15755

233.9

[M]-

580.15865

233.9

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

Prunin 3''-p-coumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe