CID 374149

Nsc651606

Structural Information

Molecular Formula
C25H28N4O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=NC5=CC=CC=C5N4CC6=CC=CC=C6
InChI
InChI=1S/C25H28N4O/c30-24(28-25-13-18-10-19(14-25)12-20(11-18)15-25)27-23-26-21-8-4-5-9-22(21)29(23)16-17-6-2-1-3-7-17/h1-9,18-20H,10-16H2,(H2,26,27,28,30)
InChIKey
SIPNTAMWRBIWNG-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-(1-benzylbenzimidazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22632 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23360 178.7
[M+Na]+ 423.21554 179.5
[M-H]- 399.21904 178.1
[M+NH4]+ 418.26014 195.1
[M+K]+ 439.18948 173.3
[M+H-H2O]+ 383.22358 166.4
[M+HCOO]- 445.22452 185.3
[M+CH3COO]- 459.24017 184.2
[M+Na-2H]- 421.20099 188.2
[M]+ 400.22577 178.6
[M]- 400.22687 178.6
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.