PubChemLite - Nsc654624 (C35H28O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)OCCCOC4=C(C5=C(C=C4)C(=O)C=C(O5)C6=CC=CC=C6)C

InChI

InChI=1S/C35H28O6/c1-22-30(16-14-26-28(36)20-32(40-34(22)26)24-10-5-3-6-11-24)38-18-9-19-39-31-17-15-27-29(37)21-33(41-35(27)23(31)2)25-12-7-4-8-13-25/h3-8,10-17,20-21H,9,18-19H2,1-2H3

InChIKey

YODUZBHIBYLGCJ-UHFFFAOYSA-N

Compound name

8-methyl-7-[3-(8-methyl-4-oxo-2-phenylchromen-7-yl)oxypropoxy]-2-phenylchromen-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]+	545.19588	241.4
[M+Na]+	567.17782	250.7
[M-H]-	543.18132	257.1
[M+NH4]+	562.22242	244.4
[M+K]+	583.15176	247.4
[M+H-H2O]+	527.18586	226.1
[M+HCOO]-	589.18680	259.2
[M+CH3COO]-	603.20245	249.3
[M+Na-2H]-	565.16327	243.4
[M]+	544.18805	250.2
[M]-	544.18915	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.19588

241.4

[M+Na]+

567.17782

250.7

[M-H]-

543.18132

257.1

[M+NH4]+

562.22242

244.4

[M+K]+

583.15176

247.4

[M+H-H2O]+

527.18586

226.1

[M+HCOO]-

589.18680

259.2

[M+CH3COO]-

603.20245

249.3

[M+Na-2H]-

565.16327

243.4

[M]+

544.18805

250.2

[M]-

544.18915

250.2

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

Nsc654624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe