PubChemLite - Schembl17938830 (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)C2=C(O1)C=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21?/m0/s1

InChIKey

SMUUTIXQVTUCJD-YKCLCNASSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-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]+	433.11293	195.9
[M+Na]+	455.09487	200.4
[M-H]-	431.09837	201.4
[M+NH4]+	450.13947	199.8
[M+K]+	471.06881	200.6
[M+H-H2O]+	415.10291	187.0
[M+HCOO]-	477.10385	203.0
[M+CH3COO]-	491.11950	222.3
[M+Na-2H]-	453.08032	194.9
[M]+	432.10510	194.9
[M]-	432.10620	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

195.9

[M+Na]+

455.09487

200.4

[M-H]-

431.09837

201.4

[M+NH4]+

450.13947

199.8

[M+K]+

471.06881

200.6

[M+H-H2O]+

415.10291

187.0

[M+HCOO]-

477.10385

203.0

[M+CH3COO]-

491.11950

222.3

[M+Na-2H]-

453.08032

194.9

[M]+

432.10510

194.9

[M]-

432.10620

194.9

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

Schembl17938830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe