PubChemLite - Khelmarin d (C28H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C3C(=C(C=C2O1)OC4C(C(OC5=C4C6=C(C=C5)C=CC(=O)O6)(C)C)O)C=CC(=O)O3)C

InChI

InChI=1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3

InChIKey

SVNBKSLEKBMPRA-UHFFFAOYSA-N

Compound name

5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-8,8-dimethylpyrano[2,3-f]chromen-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]+	489.15441	217.5
[M+Na]+	511.13635	230.1
[M-H]-	487.13985	230.2
[M+NH4]+	506.18095	226.6
[M+K]+	527.11029	231.6
[M+H-H2O]+	471.14439	204.4
[M+HCOO]-	533.14533	227.6
[M+CH3COO]-	547.16098	227.2
[M+Na-2H]-	509.12180	224.6
[M]+	488.14658	227.4
[M]-	488.14768	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15441

217.5

[M+Na]+

511.13635

230.1

[M-H]-

487.13985

230.2

[M+NH4]+

506.18095

226.6

[M+K]+

527.11029

231.6

[M+H-H2O]+

471.14439

204.4

[M+HCOO]-

533.14533

227.6

[M+CH3COO]-

547.16098

227.2

[M+Na-2H]-

509.12180

224.6

[M]+

488.14658

227.4

[M]-

488.14768

227.4

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

Khelmarin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe