CID 511022

Chembl3114561

Structural Information

Molecular Formula
C19H29N5O6
SMILES
CCCCCCCCNC1=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/C19H29N5O6/c1-2-3-4-5-6-7-8-20-19-22-16(28)12-13(17(29)23-19)24(10-21-12)18-15(27)14(26)11(9-25)30-18/h10-11,14-15,18,25-27H,2-9H2,1H3,(H2,20,22,23,28,29)/t11-,14-,15-,18-/m1/s1
InChIKey
VEUAADCZTOMLQO-XKLVTHTNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(octylamino)-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

423.2118 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21908 202.3
[M+Na]+ 446.20102 208.2
[M-H]- 422.20452 203.4
[M+NH4]+ 441.24562 207.5
[M+K]+ 462.17496 208.3
[M+H-H2O]+ 406.20906 191.7
[M+HCOO]- 468.21000 214.5
[M+CH3COO]- 482.22565 222.0
[M+Na-2H]- 444.18647 198.8
[M]+ 423.21125 203.1
[M]- 423.21235 203.1
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.