PubChemLite - Chembl91467 (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)O)OC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C26H30O6/c1-13-6-19(27)30-21-17(13)4-5-18-20(21)22(23(28)25(2,3)32-18)31-24(29)26-10-14-7-15(11-26)9-16(8-14)12-26/h4-6,14-16,22-23,28H,7-12H2,1-3H3/t14?,15?,16?,22-,23-,26?/m1/s1

InChIKey

RZDCYBVOXCKRRE-JNCWAVDISA-N

Compound name

[(9R,10R)-9-hydroxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] adamantane-1-carboxylate

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]+	439.21150	195.5
[M+Na]+	461.19344	197.6
[M-H]-	437.19694	194.7
[M+NH4]+	456.23804	211.2
[M+K]+	477.16738	196.0
[M+H-H2O]+	421.20148	182.6
[M+HCOO]-	483.20242	191.4
[M+CH3COO]-	497.21807	200.1
[M+Na-2H]-	459.17889	202.1
[M]+	438.20367	198.6
[M]-	438.20477	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

195.5

[M+Na]+

461.19344

197.6

[M-H]-

437.19694

194.7

[M+NH4]+

456.23804

211.2

[M+K]+

477.16738

196.0

[M+H-H2O]+

421.20148

182.6

[M+HCOO]-

483.20242

191.4

[M+CH3COO]-

497.21807

200.1

[M+Na-2H]-

459.17889

202.1

[M]+

438.20367

198.6

[M]-

438.20477

198.6

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

Chembl91467

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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