PubChemLite - 29741-10-4 (C21H18O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(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

VSUOKLTVXQRUSG-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-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]+	463.08711	201.5
[M+Na]+	485.06905	207.5
[M-H]-	461.07255	205.8
[M+NH4]+	480.11365	203.0
[M+K]+	501.04299	208.7
[M+H-H2O]+	445.07709	192.2
[M+HCOO]-	507.07803	208.2
[M+CH3COO]-	521.09368	227.1
[M+Na-2H]-	483.05450	200.4
[M]+	462.07928	203.5
[M]-	462.08038	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08711

201.5

[M+Na]+

485.06905

207.5

[M-H]-

461.07255

205.8

[M+NH4]+

480.11365

203.0

[M+K]+

501.04299

208.7

[M+H-H2O]+

445.07709

192.2

[M+HCOO]-

507.07803

208.2

[M+CH3COO]-

521.09368

227.1

[M+Na-2H]-

483.05450

200.4

[M]+

462.07928

203.5

[M]-

462.08038

203.5

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

29741-10-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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