PubChemLite - Dimboa glucoside (C15H19NO10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N(C(=O)[C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1

InChIKey

WTGXAWKVZMQEDA-XFWGRBSCSA-N

Compound name

(2R)-4-hydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-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]+	374.10818	181.5
[M+Na]+	396.09012	187.5
[M-H]-	372.09362	182.8
[M+NH4]+	391.13472	187.2
[M+K]+	412.06406	188.1
[M+H-H2O]+	356.09816	173.5
[M+HCOO]-	418.09910	188.8
[M+CH3COO]-	432.11475	210.1
[M+Na-2H]-	394.07557	182.1
[M]+	373.10035	182.7
[M]-	373.10145	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.10818

181.5

[M+Na]+

396.09012

187.5

[M-H]-

372.09362

182.8

[M+NH4]+

391.13472

187.2

[M+K]+

412.06406

188.1

[M+H-H2O]+

356.09816

173.5

[M+HCOO]-

418.09910

188.8

[M+CH3COO]-

432.11475

210.1

[M+Na-2H]-

394.07557

182.1

[M]+

373.10035

182.7

[M]-

373.10145

182.7

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

Dimboa glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe