CID 364272

Nsc630289

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCCCC(C(=O)C(C)C)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3
InChI
InChI=1S/C21H33NO3/c1-4-5-6-17(19(23)12(2)3)20(24)21(25)22-18-15-8-13-7-14(10-15)11-16(18)9-13/h12-18H,4-11H2,1-3H3,(H,22,25)
InChIKey
XPCHNDLQEKKZFY-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-3-(2-methylpropanoyl)-2-oxoheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.25331 189.8
[M+Na]+ 370.23525 185.8
[M-H]- 346.23875 182.7
[M+NH4]+ 365.27985 206.8
[M+K]+ 386.20919 183.9
[M+H-H2O]+ 330.24329 184.0
[M+HCOO]- 392.24423 190.6
[M+CH3COO]- 406.25988 227.6
[M+Na-2H]- 368.22070 190.2
[M]+ 347.24548 190.2
[M]- 347.24658 190.2
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

No patent data available for this compound.