CID 511019

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-pentylamino-1h,5h-1,3,5,7-tetraaza-azulene-4,8-dione

Structural Information

Molecular Formula
C16H23N5O6
SMILES
CCCCCNC1=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/C16H23N5O6/c1-2-3-4-5-17-16-19-13(25)9-10(14(26)20-16)21(7-18-9)15-12(24)11(23)8(6-22)27-15/h7-8,11-12,15,22-24H,2-6H2,1H3,(H2,17,19,20,25,26)/t8-,11-,12-,15-/m1/s1
InChIKey
OCCMUCCPSSFDOA-PMXXHBEXSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pentylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.16483 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17211 190.3
[M+Na]+ 404.15405 197.6
[M-H]- 380.15755 191.9
[M+NH4]+ 399.19865 197.1
[M+K]+ 420.12799 198.1
[M+H-H2O]+ 364.16209 180.2
[M+HCOO]- 426.16303 203.5
[M+CH3COO]- 440.17868 213.9
[M+Na-2H]- 402.13950 188.1
[M]+ 381.16428 190.2
[M]- 381.16538 190.2
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.