CID 112142

Einecs 273-903-2

Structural Information

Molecular Formula
C20H35NO7
SMILES
CCC(CO)(COC(=O)CCCCCN)COC(=O)C1CCCCC1C(=O)O
InChI
InChI=1S/C20H35NO7/c1-2-20(12-22,13-27-17(23)10-4-3-7-11-21)14-28-19(26)16-9-6-5-8-15(16)18(24)25/h15-16,22H,2-14,21H2,1H3,(H,24,25)
InChIKey
CPEPBVDDMUAZAA-UHFFFAOYSA-N
Compound name
2-[2-(6-aminohexanoyloxymethyl)-2-(hydroxymethyl)butoxy]carbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.24136 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24864 197.0
[M+Na]+ 424.23058 195.7
[M-H]- 400.23408 194.5
[M+NH4]+ 419.27518 205.2
[M+K]+ 440.20452 194.5
[M+H-H2O]+ 384.23862 189.8
[M+HCOO]- 446.23956 208.4
[M+CH3COO]- 460.25521 220.2
[M+Na-2H]- 422.21603 192.6
[M]+ 401.24081 197.0
[M]- 401.24191 197.0
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.