CID 9969062

Vanillin 3-(l-menthoxy)propane-1,2-diol acetal

Structural Information

Molecular Formula
C21H32O5
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OCC2COC(O2)C3=CC(=C(C=C3)O)OC)C(C)C
InChI
InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3/t14-,16?,17+,19-,21?/m1/s1
InChIKey
ZOGKSXQLOOQXFG-LTKHDUQWSA-N
Compound name
2-methoxy-4-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-dioxolan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

283
Patents

364.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 190.3
[M+Na]+ 387.21420 193.6
[M-H]- 363.21770 199.1
[M+NH4]+ 382.25880 201.2
[M+K]+ 403.18814 193.2
[M+H-H2O]+ 347.22224 183.0
[M+HCOO]- 409.22318 203.7
[M+CH3COO]- 423.23883 215.7
[M+Na-2H]- 385.19965 186.3
[M]+ 364.22443 190.9
[M]- 364.22553 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.