PubChemLite - Chembl31883 (C22H22O8)

Structural Information

Molecular Formula

SMILES

C[C@H](OC(=O)/C=C/C1=CC(=C(C=C1)O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C

InChI

InChI=1S/C22H22O8/c1-13(29-21(27)9-5-15-3-7-17(23)19(25)11-15)14(2)30-22(28)10-6-16-4-8-18(24)20(26)12-16/h3-14,23-26H,1-2H3/b9-5+,10-6+/t13-,14-/m0/s1

InChIKey

GHGGDZTYWCJNIP-FLWVTIDTSA-N

Compound name

[(2S,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutan-2-yl] (E)-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]+	415.13875	194.9
[M+Na]+	437.12069	198.8
[M-H]-	413.12419	196.1
[M+NH4]+	432.16529	202.1
[M+K]+	453.09463	195.8
[M+H-H2O]+	397.12873	187.0
[M+HCOO]-	459.12967	208.7
[M+CH3COO]-	473.14532	217.0
[M+Na-2H]-	435.10614	190.0
[M]+	414.13092	196.9
[M]-	414.13202	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

194.9

[M+Na]+

437.12069

198.8

[M-H]-

413.12419

196.1

[M+NH4]+

432.16529

202.1

[M+K]+

453.09463

195.8

[M+H-H2O]+

397.12873

187.0

[M+HCOO]-

459.12967

208.7

[M+CH3COO]-

473.14532

217.0

[M+Na-2H]-

435.10614

190.0

[M]+

414.13092

196.9

[M]-

414.13202

196.9

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

Chembl31883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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