PubChemLite - 4-methylumbelliferylmannoside (C16H18O8)

Structural Information

Molecular Formula

C₁₆H₁₈O₈

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3

InChIKey

YUDPTGPSBJVHCN-UHFFFAOYSA-N

Compound name

4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

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]+	339.10744	173.9
[M+Na]+	361.08938	181.8
[M-H]-	337.09288	178.4
[M+NH4]+	356.13398	183.5
[M+K]+	377.06332	181.2
[M+H-H2O]+	321.09742	166.6
[M+HCOO]-	383.09836	186.5
[M+CH3COO]-	397.11401	204.5
[M+Na-2H]-	359.07483	176.6
[M]+	338.09961	176.1
[M]-	338.10071	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.10744

173.9

[M+Na]+

361.08938

181.8

[M-H]-

337.09288

178.4

[M+NH4]+

356.13398

183.5

[M+K]+

377.06332

181.2

[M+H-H2O]+

321.09742

166.6

[M+HCOO]-

383.09836

186.5

[M+CH3COO]-

397.11401

204.5

[M+Na-2H]-

359.07483

176.6

[M]+

338.09961

176.1

[M]-

338.10071

176.1

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

4-methylumbelliferylmannoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe