PubChemLite - Octahydroeuclein (C22H22O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C([C@H]([C@H](CC2=O)C3=C(C4=C(C=C3C)C(CCC4=O)O)O)O)C(=C1)O

InChI

InChI=1S/C22H22O6/c1-9-5-11-16(25)8-13(21(27)20(11)17(26)6-9)18-10(2)7-12-14(23)3-4-15(24)19(12)22(18)28/h5-7,13-14,21,23,26-28H,3-4,8H2,1-2H3/t13-,14?,21+/m1/s1

InChIKey

XXBQCKGZTFHKKF-FBVQZCABSA-N

Compound name

7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-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]+	383.14891	188.7
[M+Na]+	405.13085	196.9
[M-H]-	381.13435	192.4
[M+NH4]+	400.17545	200.4
[M+K]+	421.10479	191.7
[M+H-H2O]+	365.13889	181.5
[M+HCOO]-	427.13983	198.6
[M+CH3COO]-	441.15548	219.0
[M+Na-2H]-	403.11630	186.7
[M]+	382.14108	186.4
[M]-	382.14218	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14891

188.7

[M+Na]+

405.13085

196.9

[M-H]-

381.13435

192.4

[M+NH4]+

400.17545

200.4

[M+K]+

421.10479

191.7

[M+H-H2O]+

365.13889

181.5

[M+HCOO]-

427.13983

198.6

[M+CH3COO]-

441.15548

219.0

[M+Na-2H]-

403.11630

186.7

[M]+

382.14108

186.4

[M]-

382.14218

186.4

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

Octahydroeuclein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe