PubChemLite - Nsc654625 (C37H48O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC1=CC2=C(C=C1OCCCOC3=CC4=C(C=C3CCCCCC)C(=C(C(=O)O4)C)C)OC(=O)C(=C2C)C

InChI

InChI=1S/C37H48O6/c1-7-9-11-13-16-28-20-30-24(3)26(5)36(38)42-34(30)22-32(28)40-18-15-19-41-33-23-35-31(25(4)27(6)37(39)43-35)21-29(33)17-14-12-10-8-2/h20-23H,7-19H2,1-6H3

InChIKey

SOQPZVUPJNSUJG-UHFFFAOYSA-N

Compound name

6-hexyl-7-[3-(6-hexyl-3,4-dimethyl-2-oxochromen-7-yl)oxypropoxy]-3,4-dimethylchromen-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]+	589.35238	259.8
[M+Na]+	611.33432	267.8
[M-H]-	587.33782	269.0
[M+NH4]+	606.37892	263.2
[M+K]+	627.30826	264.0
[M+H-H2O]+	571.34236	246.7
[M+HCOO]-	633.34330	275.1
[M+CH3COO]-	647.35895	268.4
[M+Na-2H]-	609.31977	255.9
[M]+	588.34455	276.5
[M]-	588.34565	276.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.35238

259.8

[M+Na]+

611.33432

267.8

[M-H]-

587.33782

269.0

[M+NH4]+

606.37892

263.2

[M+K]+

627.30826

264.0

[M+H-H2O]+

571.34236

246.7

[M+HCOO]-

633.34330

275.1

[M+CH3COO]-

647.35895

268.4

[M+Na-2H]-

609.31977

255.9

[M]+

588.34455

276.5

[M]-

588.34565

276.5

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

Nsc654625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe