PubChemLite - Lippioside i (C25H30O13)

Structural Information

Molecular Formula

SMILES

CC1(C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+

InChIKey

QCPZTWAULZJVIK-QPJJXVBHSA-N

Compound name

6,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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]+	539.17592	218.2
[M+Na]+	561.15786	222.1
[M+NH4]+	556.20246	218.8
[M+K]+	577.13180	224.3
[M-H]-	537.16136	217.9
[M+Na-2H]-	559.14331	214.0
[M]+	538.16809	217.8
[M]-	538.16919	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17592

218.2

[M+Na]+

561.15786

222.1

[M+NH4]+

556.20246

218.8

[M+K]+

577.13180

224.3

[M-H]-

537.16136

217.9

[M+Na-2H]-

559.14331

214.0

[M]+

538.16809

217.8

[M]-

538.16919

217.8

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

Lippioside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe