PubChemLite - Melilotoside (C15H18O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=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/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1

InChIKey

GVRIYIMNJGULCZ-ZMKUSUEASA-N

Compound name

(E)-3-[2-[(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]+	327.10744	172.6
[M+Na]+	349.08938	180.8
[M+NH4]+	344.13398	175.6
[M+K]+	365.06332	179.3
[M-H]-	325.09288	172.3
[M+Na-2H]-	347.07483	172.5
[M]+	326.09961	173.0
[M]-	326.10071	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.10744

172.6

[M+Na]+

349.08938

180.8

[M+NH4]+

344.13398

175.6

[M+K]+

365.06332

179.3

[M-H]-

325.09288

172.3

[M+Na-2H]-

347.07483

172.5

[M]+

326.09961

173.0

[M]-

326.10071

173.0

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

Melilotoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe