PubChemLite - 19360-72-6 (C30H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O

InChI

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1

InChIKey

MXEIKUWMKSYEII-DETITRACSA-N

Compound name

(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-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]+	543.12858	229.4
[M+Na]+	565.11052	235.4
[M-H]-	541.11402	238.3
[M+NH4]+	560.15512	228.8
[M+K]+	581.08446	234.5
[M+H-H2O]+	525.11856	217.3
[M+HCOO]-	587.11950	234.0
[M+CH3COO]-	601.13515	234.2
[M+Na-2H]-	563.09597	227.2
[M]+	542.12075	229.0
[M]-	542.12185	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12858

229.4

[M+Na]+

565.11052

235.4

[M-H]-

541.11402

238.3

[M+NH4]+

560.15512

228.8

[M+K]+

581.08446

234.5

[M+H-H2O]+

525.11856

217.3

[M+HCOO]-

587.11950

234.0

[M+CH3COO]-

601.13515

234.2

[M+Na-2H]-

563.09597

227.2

[M]+

542.12075

229.0

[M]-

542.12185

229.0

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

19360-72-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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