PubChemLite - 134313-74-9 (C23H32O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C(CCC2(C13CC4=C(O3)C=C(C(=C4O)C=O)CO)C)O)(C)C

InChI

InChI=1S/C23H32O5/c1-13-5-6-18-21(2,3)19(26)7-8-22(18,4)23(13)10-15-17(28-23)9-14(11-24)16(12-25)20(15)27/h9,12-13,18-19,24,26-27H,5-8,10-11H2,1-4H3

InChIKey

HSIIEJMIARCGAU-UHFFFAOYSA-N

Compound name

3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carbaldehyde

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]+	389.23226	192.1
[M+Na]+	411.21420	200.3
[M-H]-	387.21770	196.0
[M+NH4]+	406.25880	211.2
[M+K]+	427.18814	195.7
[M+H-H2O]+	371.22224	187.3
[M+HCOO]-	433.22318	200.0
[M+CH3COO]-	447.23883	217.5
[M+Na-2H]-	409.19965	192.8
[M]+	388.22443	190.8
[M]-	388.22553	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

192.1

[M+Na]+

411.21420

200.3

[M-H]-

387.21770

196.0

[M+NH4]+

406.25880

211.2

[M+K]+

427.18814

195.7

[M+H-H2O]+

371.22224

187.3

[M+HCOO]-

433.22318

200.0

[M+CH3COO]-

447.23883

217.5

[M+Na-2H]-

409.19965

192.8

[M]+

388.22443

190.8

[M]-

388.22553

190.8

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

134313-74-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe