Piperitoside (C30H26O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)/C=C\C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C30H26O13/c31-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-3-5-16(6-4-15)40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/b8-2-

InChIKey

XOUIVGIMRZSXJE-WAPJZHGLSA-N

Compound name

[4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl] (Z)-3-(3,4-dihydroxyphenyl)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]+	595.144576	236.6
[M+Na]+	617.126518	239.8
[M-H]-	593.130024	243.1
[M+NH4]+	612.171123	231.9
[M+K]+	633.100458	241.3
[M+H-H2O]+	577.134560	224.4
[M+HCOO]-	639.135501	241.3
[M+CH3COO]-	653.151151	252.3
[M+Na-2H]-	615.111966	256.5
[M]+	594.13675142	251.2
[M]-	594.13784858	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.144576

236.6

[M+Na]+

617.126518

239.8

[M-H]-

593.130024

243.1

[M+NH4]+

612.171123

231.9

[M+K]+

633.100458

241.3

[M+H-H2O]+

577.134560

224.4

[M+HCOO]-

639.135501

241.3

[M+CH3COO]-

653.151151

252.3

[M+Na-2H]-

615.111966

256.5

[M]+

594.13675142

251.2

[M]-

594.13784858

251.2

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

Piperitoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe