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]+ 410.28020 177.1
[M+Na]+ 432.26214 178.7
[M-H]- 408.26564 171.7
[M+NH4]+ 427.30674 200.7
[M+K]+ 448.23608 169.8
[M+H-H2O]+ 392.27018 162.4
[M+HCOO]- 454.27112 170.1
[M+CH3COO]- 468.28677 180.5
[M+Na-2H]- 430.24759 175.1
[M]+ 409.27237 175.8
[M]- 409.27347 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.