PubChemLite - Drimanial (C25H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@@H](CCC([C@@]1(CC=C([C@@H]2C=O)C=O)O)(C)C)OC(=O)/C=C/C3=CC=C(C=C3)OC

InChI

InChI=1S/C25H30O6/c1-23(2)13-12-21(24(3)20(16-27)18(15-26)11-14-25(23,24)29)31-22(28)10-7-17-5-8-19(30-4)9-6-17/h5-11,15-16,20-21,29H,12-14H2,1-4H3/b10-7+/t20-,21+,24-,25+/m0/s1

InChIKey

ZQYOVSWUNPPKMW-OVKSSVTDSA-N

Compound name

[(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1H-naphthalen-1-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

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]+	427.21150	198.7
[M+Na]+	449.19344	205.3
[M-H]-	425.19694	204.1
[M+NH4]+	444.23804	214.9
[M+K]+	465.16738	201.8
[M+H-H2O]+	409.20148	191.8
[M+HCOO]-	471.20242	212.4
[M+CH3COO]-	485.21807	225.6
[M+Na-2H]-	447.17889	200.0
[M]+	426.20367	201.3
[M]-	426.20477	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

198.7

[M+Na]+

449.19344

205.3

[M-H]-

425.19694

204.1

[M+NH4]+

444.23804

214.9

[M+K]+

465.16738

201.8

[M+H-H2O]+

409.20148

191.8

[M+HCOO]-

471.20242

212.4

[M+CH3COO]-

485.21807

225.6

[M+Na-2H]-

447.17889

200.0

[M]+

426.20367

201.3

[M]-

426.20477

201.3

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

Drimanial

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe