CID 268104

Nsc108198

Structural Information

Molecular Formula
C28H46N2O
SMILES
CCCCCCCCCCCCCCCCCC1=NC2=C(C=C(C(=C2)C)C)NC(=O)C1
InChI
InChI=1S/C28H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-28(31)30-27-21-24(3)23(2)20-26(27)29-25/h20-21H,4-19,22H2,1-3H3,(H,30,31)
InChIKey
MKJKUEHPZFTIMK-UHFFFAOYSA-N
Compound name
4-heptadecyl-7,8-dimethyl-1,3-dihydro-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.36102 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.36830 210.8
[M+Na]+ 449.35024 212.7
[M-H]- 425.35374 210.3
[M+NH4]+ 444.39484 218.6
[M+K]+ 465.32418 209.5
[M+H-H2O]+ 409.35828 201.1
[M+HCOO]- 471.35922 223.3
[M+CH3COO]- 485.37487 232.9
[M+Na-2H]- 447.33569 207.9
[M]+ 426.36047 212.8
[M]- 426.36157 212.8
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.