PubChemLite - 7139-64-2 (C15H18O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

InChIKey

DSNCQKUYZOSARM-QVLXMGEUSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)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]+	327.10744	171.5
[M+Na]+	349.08938	176.4
[M-H]-	325.09288	172.2
[M+NH4]+	344.13398	180.8
[M+K]+	365.06332	174.4
[M+H-H2O]+	309.09742	164.7
[M+HCOO]-	371.09836	183.5
[M+CH3COO]-	385.11401	197.0
[M+Na-2H]-	347.07483	170.6
[M]+	326.09961	169.7
[M]-	326.10071	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.10744

171.5

[M+Na]+

349.08938

176.4

[M-H]-

325.09288

172.2

[M+NH4]+

344.13398

180.8

[M+K]+

365.06332

174.4

[M+H-H2O]+

309.09742

164.7

[M+HCOO]-

371.09836

183.5

[M+CH3COO]-

385.11401

197.0

[M+Na-2H]-

347.07483

170.6

[M]+

326.09961

169.7

[M]-

326.10071

169.7

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

7139-64-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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