CID 44153360

Dtxsid30917016

Structural Information

Molecular Formula
C16H27NO4
SMILES
C1CC(CCC1CNCC2CCC(CC2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H27NO4/c18-15(19)13-5-1-11(2-6-13)9-17-10-12-3-7-14(8-4-12)16(20)21/h11-14,17H,1-10H2,(H,18,19)(H,20,21)
InChIKey
XHPXSMWMAJGYBS-UHFFFAOYSA-N
Compound name
4-[[(4-carboxycyclohexyl)methylamino]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

297.194 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.201276 171.5
[M+Na]+ 320.183218 170.9
[M-H]- 296.186724 173.0
[M+NH4]+ 315.227823 184.0
[M+K]+ 336.157158 168.3
[M+H-H2O]+ 280.191260 164.3
[M+HCOO]- 342.192201 183.6
[M+CH3COO]- 356.207851 201.4
[M+Na-2H]- 318.168666 168.5
[M]+ 297.19345142 162.2
[M]- 297.19454858 162.2
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

patents stripe