PubChemLite - Pyranocoumarin phocoo deriv. (C28H22O9)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)OC4=CC=CC=C4)OC(=O)OC5=CC=CC=C5)C

InChI

InChI=1S/C28H22O9/c1-28(2)25(36-27(31)33-19-11-7-4-8-12-19)24(35-26(30)32-18-9-5-3-6-10-18)22-20(37-28)15-13-17-14-16-21(29)34-23(17)22/h3-16,24-25H,1-2H3

InChIKey

PXUPWBINRZXVHB-UHFFFAOYSA-N

Compound name

(8,8-dimethyl-2-oxo-9-phenoxycarbonyloxy-9,10-dihydropyrano[2,3-f]chromen-10-yl) phenyl carbonate

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]+	503.13365	217.2
[M+Na]+	525.11559	223.7
[M-H]-	501.11909	229.6
[M+NH4]+	520.16019	223.7
[M+K]+	541.08953	225.1
[M+H-H2O]+	485.12363	204.8
[M+HCOO]-	547.12457	231.9
[M+CH3COO]-	561.14022	239.2
[M+Na-2H]-	523.10104	221.3
[M]+	502.12582	224.9
[M]-	502.12692	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.13365

217.2

[M+Na]+

525.11559

223.7

[M-H]-

501.11909

229.6

[M+NH4]+

520.16019

223.7

[M+K]+

541.08953

225.1

[M+H-H2O]+

485.12363

204.8

[M+HCOO]-

547.12457

231.9

[M+CH3COO]-

561.14022

239.2

[M+Na-2H]-

523.10104

221.3

[M]+

502.12582

224.9

[M]-

502.12692

224.9

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

Pyranocoumarin phocoo deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe