PubChemLite - Dysobindialdehyde (C26H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=O)[C@]4(C=CC(=O)C([C@H]4C=O)(C)C)C

InChI

InChI=1S/C26H32O4/c1-23(2)21(14-27)25(4,12-9-22(23)29)20-8-11-24(3)18(17-10-13-30-15-17)6-7-19(24)26(20,5)16-28/h7,9-10,12-16,18,20-21H,6,8,11H2,1-5H3/t18-,20?,21+,24-,25+,26?/m0/s1

InChIKey

JWGQKNZMLQGBGX-OEYXIPNUSA-N

Compound name

(1R,7aS)-5-[(1R,6S)-6-formyl-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-indene-4-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]+	409.23735	191.1
[M+Na]+	431.21929	200.4
[M-H]-	407.22279	202.7
[M+NH4]+	426.26389	213.2
[M+K]+	447.19323	196.1
[M+H-H2O]+	391.22733	186.1
[M+HCOO]-	453.22827	207.3
[M+CH3COO]-	467.24392	224.8
[M+Na-2H]-	429.20474	190.9
[M]+	408.22952	193.5
[M]-	408.23062	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.23735

191.1

[M+Na]+

431.21929

200.4

[M-H]-

407.22279

202.7

[M+NH4]+

426.26389

213.2

[M+K]+

447.19323

196.1

[M+H-H2O]+

391.22733

186.1

[M+HCOO]-

453.22827

207.3

[M+CH3COO]-

467.24392

224.8

[M+Na-2H]-

429.20474

190.9

[M]+

408.22952

193.5

[M]-

408.23062

193.5

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

Dysobindialdehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe