Ns00117817 (C21H18O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O9/c22-11-9-14(10-5-2-1-3-6-10)28-12-7-4-8-13(15(11)12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

YFZHQAJHLAMKEF-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic 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]+	415.102376	192.0
[M+Na]+	437.084318	198.4
[M-H]-	413.087824	199.4
[M+NH4]+	432.128923	197.4
[M+K]+	453.058258	198.0
[M+H-H2O]+	397.092360	182.7
[M+HCOO]-	459.093301	203.3
[M+CH3COO]-	473.108951	219.1
[M+Na-2H]-	435.069766	193.4
[M]+	414.09455142	193.4
[M]-	414.09564858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.102376

192.0

[M+Na]+

437.084318

198.4

[M-H]-

413.087824

199.4

[M+NH4]+

432.128923

197.4

[M+K]+

453.058258

198.0

[M+H-H2O]+

397.092360

182.7

[M+HCOO]-

459.093301

203.3

[M+CH3COO]-

473.108951

219.1

[M+Na-2H]-

435.069766

193.4

[M]+

414.09455142

193.4

[M]-

414.09564858

193.4

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

Ns00117817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe