Schembl2686128 (C21H18O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

JDOFZOKGCYYUER-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-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]+	463.087106	201.5
[M+Na]+	485.069048	207.5
[M-H]-	461.072554	205.8
[M+NH4]+	480.113653	203.0
[M+K]+	501.042988	208.7
[M+H-H2O]+	445.077090	192.2
[M+HCOO]-	507.078031	208.2
[M+CH3COO]-	521.093681	227.1
[M+Na-2H]-	483.054496	200.4
[M]+	462.07928142	203.5
[M]-	462.08037858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.087106

201.5

[M+Na]+

485.069048

207.5

[M-H]-

461.072554

205.8

[M+NH4]+

480.113653

203.0

[M+K]+

501.042988

208.7

[M+H-H2O]+

445.077090

192.2

[M+HCOO]-

507.078031

208.2

[M+CH3COO]-

521.093681

227.1

[M+Na-2H]-

483.054496

200.4

[M]+

462.07928142

203.5

[M]-

462.08037858

203.5

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

Schembl2686128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe