CID 503442

Chembl145949

Structural Information

Molecular Formula
C26H37N5O3
SMILES
CCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C26H37N5O3/c1-3-4-5-6-7-8-9-10-11-12-17-27-26-29-24(32)22-23(25(33)30-26)31(19-28-22)18-20-13-15-21(34-2)16-14-20/h13-16,19H,3-12,17-18H2,1-2H3,(H2,27,29,30,32,33)
InChIKey
RRYOVRBQIHRCEW-UHFFFAOYSA-N
Compound name
6-(dodecylamino)-1-[(4-methoxyphenyl)methyl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

467.28964 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.29692 218.2
[M+Na]+ 490.27886 224.1
[M-H]- 466.28236 220.7
[M+NH4]+ 485.32346 223.1
[M+K]+ 506.25280 221.2
[M+H-H2O]+ 450.28690 205.3
[M+HCOO]- 512.28784 234.9
[M+CH3COO]- 526.30349 236.9
[M+Na-2H]- 488.26431 217.5
[M]+ 467.28909 222.9
[M]- 467.29019 222.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.