PubChemLite - Chembl129912 (C36H38O7)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C4=CC=C(C=C4)C(C)(C)C)OC(=O)C5=CC=C(C=C5)C(C)(C)C)C

InChI

InChI=1S/C36H38O7/c1-34(2,3)24-15-9-22(10-16-24)32(38)41-30-28-26(19-13-21-14-20-27(37)40-29(21)28)43-36(7,8)31(30)42-33(39)23-11-17-25(18-12-23)35(4,5)6/h9-20,30-31H,1-8H3

InChIKey

ZHNMPZHAAYOXPM-UHFFFAOYSA-N

Compound name

[9-(4-tert-butylbenzoyl)oxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4-tert-butylbenzoate

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]+	583.26908	244.5
[M+Na]+	605.25102	250.1
[M-H]-	581.25452	256.4
[M+NH4]+	600.29562	248.5
[M+K]+	621.22496	250.6
[M+H-H2O]+	565.25906	232.9
[M+HCOO]-	627.26000	252.8
[M+CH3COO]-	641.27565	260.8
[M+Na-2H]-	603.23647	245.9
[M]+	582.26125	251.8
[M]-	582.26235	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.26908

244.5

[M+Na]+

605.25102

250.1

[M-H]-

581.25452

256.4

[M+NH4]+

600.29562

248.5

[M+K]+

621.22496

250.6

[M+H-H2O]+

565.25906

232.9

[M+HCOO]-

627.26000

252.8

[M+CH3COO]-

641.27565

260.8

[M+Na-2H]-

603.23647

245.9

[M]+

582.26125

251.8

[M]-

582.26235

251.8

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

Chembl129912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe