PubChemLite - Chembl5269791 (C38H26O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OC(=O)C

InChI

InChI=1S/C38H26O12/c1-20(39)46-29-17-11-22(19-30(29)47-21(2)40)12-18-31(41)48-24-15-13-23(14-16-24)32(33-35(42)25-7-3-5-9-27(25)49-37(33)44)34-36(43)26-8-4-6-10-28(26)50-38(34)45/h3-19,32,42-43H,1-2H3/b18-12+

InChIKey

RGIMLIAFDJQHSO-LDADJPATSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

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]+	675.14974	258.0
[M+Na]+	697.13168	262.4
[M-H]-	673.13518	271.1
[M+NH4]+	692.17628	253.0
[M+K]+	713.10562	265.2
[M+H-H2O]+	657.13972	242.9
[M+HCOO]-	719.14066	269.1
[M+CH3COO]-	733.15631	272.6
[M+Na-2H]-	695.11713	255.9
[M]+	674.14191	267.8
[M]-	674.14301	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.14974

258.0

[M+Na]+

697.13168

262.4

[M-H]-

673.13518

271.1

[M+NH4]+

692.17628

253.0

[M+K]+

713.10562

265.2

[M+H-H2O]+

657.13972

242.9

[M+HCOO]-

719.14066

269.1

[M+CH3COO]-

733.15631

272.6

[M+Na-2H]-

695.11713

255.9

[M]+

674.14191

267.8

[M]-

674.14301

267.8

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

Chembl5269791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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