CID 23124820

30304-82-6

Structural Information

Molecular Formula

C₁₄H₂₆O₅

SMILES

CC1CCC(C(C1)(CC(CO)O)OC(=O)O)C(C)C

InChI

InChI=1S/C14H26O5/c1-9(2)12-5-4-10(3)6-14(12,19-13(17)18)7-11(16)8-15/h9-12,15-16H,4-8H2,1-3H3,(H,17,18)

InChIKey

LICDRAZNJNMJQO-UHFFFAOYSA-N

Compound name

[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 274.178 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

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]+	275.185276	165.8
[M+Na]+	297.167218	168.8
[M-H]-	273.170724	164.2
[M+NH4]+	292.211823	181.8
[M+K]+	313.141158	167.9
[M+H-H2O]+	257.175260	161.5
[M+HCOO]-	319.176201	178.0
[M+CH3COO]-	333.191851	193.5
[M+Na-2H]-	295.152666	163.5
[M]+	274.17745142	163.4
[M]-	274.17854858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe