PubChemLite - Isochlorogenic acid a (C25H24O12)

Structural Information

Molecular Formula

SMILES

C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1

InChIKey

KRZBCHWVBQOTNZ-RDJMKVHDSA-N

Compound name

(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-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]+	517.13408	212.7
[M+Na]+	539.11602	214.6
[M-H]-	515.11952	212.8
[M+NH4]+	534.16062	215.0
[M+K]+	555.08996	213.3
[M+H-H2O]+	499.12406	204.9
[M+HCOO]-	561.12500	219.3
[M+CH3COO]-	575.14065	231.1
[M+Na-2H]-	537.10147	207.3
[M]+	516.12625	211.3
[M]-	516.12735	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13408

212.7

[M+Na]+

539.11602

214.6

[M-H]-

515.11952

212.8

[M+NH4]+

534.16062

215.0

[M+K]+

555.08996

213.3

[M+H-H2O]+

499.12406

204.9

[M+HCOO]-

561.12500

219.3

[M+CH3COO]-

575.14065

231.1

[M+Na-2H]-

537.10147

207.3

[M]+

516.12625

211.3

[M]-

516.12735

211.3

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

Isochlorogenic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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