CID 391632

Nsc691118

Structural Information

Molecular Formula
C25H35N3O2
SMILES
CC1(C23CC4CC(CC2C4)CC3N5N1C(=O)N(C5=O)C)C67CC8CC(C6)CC(C8)C7
InChI
InChI=1S/C25H35N3O2/c1-23(24-10-15-4-16(11-24)6-17(5-15)12-24)25-13-18-3-14(7-19(25)8-18)9-20(25)27-21(29)26(2)22(30)28(23)27/h14-20H,3-13H2,1-2H3
InChIKey
YZXGXCSVJCWIGP-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)-4,7-dimethyl-5,7,9-triazapentacyclo[10.3.1.03,10.03,14.05,9]hexadecane-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.27292 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.280196 177.1
[M+Na]+ 432.262138 178.7
[M-H]- 408.265644 171.7
[M+NH4]+ 427.306743 200.7
[M+K]+ 448.236078 169.8
[M+H-H2O]+ 392.270180 162.4
[M+HCOO]- 454.271121 170.1
[M+CH3COO]- 468.286771 180.5
[M+Na-2H]- 430.247586 175.1
[M]+ 409.27237142 175.8
[M]- 409.27346858 175.8
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.