PubChemLite - Pyranocoumarin 3clphcoo o-pyran deriv. (C26H25ClO7)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C4=CC(=CC=C4)Cl)OC5CCCCO5)C

InChI

InChI=1S/C26H25ClO7/c1-26(2)24(32-20-8-3-4-13-30-20)23(33-25(29)16-6-5-7-17(27)14-16)21-18(34-26)11-9-15-10-12-19(28)31-22(15)21/h5-7,9-12,14,20,23-24H,3-4,8,13H2,1-2H3/t20?,23-,24+/m0/s1

InChIKey

CTLPQFCNVMCCRD-VXSFFCHMSA-N

Compound name

[(9R,10S)-8,8-dimethyl-9-(oxan-2-yloxy)-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	213.8
[M+Na]+	507.11810	220.9
[M-H]-	483.12160	226.2
[M+NH4]+	502.16270	221.3
[M+K]+	523.09204	220.8
[M+H-H2O]+	467.12614	203.1
[M+HCOO]-	529.12708	220.3
[M+CH3COO]-	543.14273	222.1
[M+Na-2H]-	505.10355	216.0
[M]+	484.12833	219.3
[M]-	484.12943	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13616

213.8

[M+Na]+

507.11810

220.9

[M-H]-

483.12160

226.2

[M+NH4]+

502.16270

221.3

[M+K]+

523.09204

220.8

[M+H-H2O]+

467.12614

203.1

[M+HCOO]-

529.12708

220.3

[M+CH3COO]-

543.14273

222.1

[M+Na-2H]-

505.10355

216.0

[M]+

484.12833

219.3

[M]-

484.12943

219.3

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

Pyranocoumarin 3clphcoo o-pyran deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe