CID 511023

Chembl3114562

Structural Information

Molecular Formula
C21H33N5O6
SMILES
CCCCCCCCCCNC1=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/C21H33N5O6/c1-2-3-4-5-6-7-8-9-10-22-21-24-18(30)14-15(19(31)25-21)26(12-23-14)20-17(29)16(28)13(11-27)32-20/h12-13,16-17,20,27-29H,2-11H2,1H3,(H2,22,24,25,30,31)/t13-,16-,17-,20-/m1/s1
InChIKey
HFCVEERZBULTMS-AEVYOOLXSA-N
Compound name
6-(decylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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

451.24307 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.25035 210.2
[M+Na]+ 474.23229 215.2
[M-H]- 450.23579 210.9
[M+NH4]+ 469.27689 214.3
[M+K]+ 490.20623 215.0
[M+H-H2O]+ 434.24033 199.3
[M+HCOO]- 496.24127 221.8
[M+CH3COO]- 510.25692 227.4
[M+Na-2H]- 472.21774 205.8
[M]+ 451.24252 211.6
[M]- 451.24362 211.6
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.