Vanillin 3-(l-menthoxy)propane-1,2-diol acetal (C21H32O5)

Structural Information

Molecular Formula

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

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]+	365.232256	190.3
[M+Na]+	387.214198	193.6
[M-H]-	363.217704	199.1
[M+NH4]+	382.258803	201.2
[M+K]+	403.188138	193.2
[M+H-H2O]+	347.222240	183.0
[M+HCOO]-	409.223181	203.7
[M+CH3COO]-	423.238831	215.7
[M+Na-2H]-	385.199646	186.3
[M]+	364.22443142	190.9
[M]-	364.22552858	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.232256

190.3

[M+Na]+

387.214198

193.6

[M-H]-

363.217704

199.1

[M+NH4]+

382.258803

201.2

[M+K]+

403.188138

193.2

[M+H-H2O]+

347.222240

183.0

[M+HCOO]-

409.223181

203.7

[M+CH3COO]-

423.238831

215.7

[M+Na-2H]-

385.199646

186.3

[M]+

364.22443142

190.9

[M]-

364.22552858

190.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe