CID 511025

Chembl3114564

Structural Information

Molecular Formula
C25H41N5O6
SMILES
CCCCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C25H41N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-25-28-22(34)18-19(23(35)29-25)30(16-27-18)24-21(33)20(32)17(15-31)36-24/h16-17,20-21,24,31-33H,2-15H2,1H3,(H2,26,28,29,34,35)/t17-,20-,21-,24-/m1/s1
InChIKey
SCMWIUGMIDFQBR-FGSUIDRYSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(tetradecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

507.3057 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.31298 225.7
[M+Na]+ 530.29492 229.0
[M-H]- 506.29842 225.8
[M+NH4]+ 525.33952 227.7
[M+K]+ 546.26886 228.2
[M+H-H2O]+ 490.30296 214.2
[M+HCOO]- 552.30390 236.0
[M+CH3COO]- 566.31955 238.0
[M+Na-2H]- 528.28037 219.7
[M]+ 507.30515 228.3
[M]- 507.30625 228.3
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.