PubChemLite - Nsc686394 (C33H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C(C3=C(C4=C(C=C(C=C4)O)OC3=O)O)C5=C(C6=C(C=C(C=C6)O)OC5=O)O

InChI

InChI=1S/C33H22O8/c34-21-12-14-23-25(16-21)40-32(38)28(30(23)36)27(29-31(37)24-15-13-22(35)17-26(24)41-33(29)39)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-17,27,34-37H/b7-6+

InChIKey

REVJZDNNUGJQRS-VOTSOKGWSA-N

Compound name

3-[(4,7-dihydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]-4,7-dihydroxychromen-2-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]+	547.13878	234.1
[M+Na]+	569.12072	242.5
[M-H]-	545.12422	245.9
[M+NH4]+	564.16532	234.4
[M+K]+	585.09466	239.5
[M+H-H2O]+	529.12876	220.8
[M+HCOO]-	591.12970	246.4
[M+CH3COO]-	605.14535	240.5
[M+Na-2H]-	567.10617	235.3
[M]+	546.13095	238.3
[M]-	546.13205	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.13878

234.1

[M+Na]+

569.12072

242.5

[M-H]-

545.12422

245.9

[M+NH4]+

564.16532

234.4

[M+K]+

585.09466

239.5

[M+H-H2O]+

529.12876

220.8

[M+HCOO]-

591.12970

246.4

[M+CH3COO]-

605.14535

240.5

[M+Na-2H]-

567.10617

235.3

[M]+

546.13095

238.3

[M]-

546.13205

238.3

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

Nsc686394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe