PubChemLite - 117405-51-3 (C16H20O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

InChIKey

IEMIRSXOYFWPFD-BJGSYIFTSA-N

Compound name

(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic 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]+	357.11800	177.5
[M+Na]+	379.09994	182.4
[M-H]-	355.10344	178.3
[M+NH4]+	374.14454	185.6
[M+K]+	395.07388	181.2
[M+H-H2O]+	339.10798	170.4
[M+HCOO]-	401.10892	189.3
[M+CH3COO]-	415.12457	204.6
[M+Na-2H]-	377.08539	175.8
[M]+	356.11017	178.0
[M]-	356.11127	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.11800

177.5

[M+Na]+

379.09994

182.4

[M-H]-

355.10344

178.3

[M+NH4]+

374.14454

185.6

[M+K]+

395.07388

181.2

[M+H-H2O]+

339.10798

170.4

[M+HCOO]-

401.10892

189.3

[M+CH3COO]-

415.12457

204.6

[M+Na-2H]-

377.08539

175.8

[M]+

356.11017

178.0

[M]-

356.11127

178.0

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

117405-51-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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