PubChemLite - Chebi:169418 (C21H16O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=C3C4=C(C5=CC6=C(C=C5O4)OCO6)C(=O)OC3=C2O)C

InChI

InChI=1S/C21H16O7/c1-21(2)4-3-9-13(28-21)6-11-18-16(20(23)27-19(11)17(9)22)10-5-14-15(25-8-24-14)7-12(10)26-18/h5-7,22H,3-4,8H2,1-2H3

InChIKey

CRYRNGYGSBBFAR-UHFFFAOYSA-N

Compound name

10-hydroxy-6,6-dimethyl-5,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-1(14),2,4(9),10,15,17(21),22-heptaen-13-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]+	381.09688	180.8
[M+Na]+	403.07882	195.0
[M-H]-	379.08232	193.0
[M+NH4]+	398.12342	196.3
[M+K]+	419.05276	195.9
[M+H-H2O]+	363.08686	176.5
[M+HCOO]-	425.08780	194.3
[M+CH3COO]-	439.10345	194.0
[M+Na-2H]-	401.06427	187.7
[M]+	380.08905	192.1
[M]-	380.09015	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.09688

180.8

[M+Na]+

403.07882

195.0

[M-H]-

379.08232

193.0

[M+NH4]+

398.12342

196.3

[M+K]+

419.05276

195.9

[M+H-H2O]+

363.08686

176.5

[M+HCOO]-

425.08780

194.3

[M+CH3COO]-

439.10345

194.0

[M+Na-2H]-

401.06427

187.7

[M]+

380.08905

192.1

[M]-

380.09015

192.1

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

Chebi:169418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe