PubChemLite - Chembl340698 (C26H25ClO7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C26H25ClO7/c1-14(2)12-20(29)32-24-23(33-25(30)16-6-5-7-17(27)13-16)21-18(34-26(24,3)4)10-8-15-9-11-19(28)31-22(15)21/h5-11,13-14,23-24H,12H2,1-4H3

InChIKey

SITCCUGMBZQBGE-UHFFFAOYSA-N

Compound name

[8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-chlorobenzoate

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]+	485.13616	211.6
[M+Na]+	507.11810	220.0
[M-H]-	483.12160	221.4
[M+NH4]+	502.16270	221.3
[M+K]+	523.09204	219.1
[M+H-H2O]+	467.12614	203.1
[M+HCOO]-	529.12708	220.6
[M+CH3COO]-	543.14273	239.2
[M+Na-2H]-	505.10355	212.7
[M]+	484.12833	221.8
[M]-	484.12943	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13616

211.6

[M+Na]+

507.11810

220.0

[M-H]-

483.12160

221.4

[M+NH4]+

502.16270

221.3

[M+K]+

523.09204

219.1

[M+H-H2O]+

467.12614

203.1

[M+HCOO]-

529.12708

220.6

[M+CH3COO]-

543.14273

239.2

[M+Na-2H]-

505.10355

212.7

[M]+

484.12833

221.8

[M]-

484.12943

221.8

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

Chembl340698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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