CID 10069117

479413-70-2

Structural Information

Molecular Formula
C23H40N2O3
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
InChIKey
XLGSEOAVLVTJDH-UHFFFAOYSA-N
Compound name
12-(1-adamantylcarbamoylamino)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

99
References

717
Patents

392.3039 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.311176 198.5
[M+Na]+ 415.293118 193.6
[M-H]- 391.296624 189.3
[M+NH4]+ 410.337723 214.8
[M+K]+ 431.267058 189.7
[M+H-H2O]+ 375.301160 191.4
[M+HCOO]- 437.302101 201.0
[M+CH3COO]- 451.317751 231.7
[M+Na-2H]- 413.278566 203.5
[M]+ 392.30335142 199.7
[M]- 392.30444858 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe