CID 511020

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

Structural Information

Molecular Formula
C17H25N5O6
SMILES
CCCCCCNC1=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/C17H25N5O6/c1-2-3-4-5-6-18-17-20-14(26)10-11(15(27)21-17)22(8-19-10)16-13(25)12(24)9(7-23)28-16/h8-9,12-13,16,23-25H,2-7H2,1H3,(H2,18,20,21,26,27)/t9-,12-,13-,16-/m1/s1
InChIKey
HDUFLGXBVRHKSW-RVXWVPLUSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-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

395.18048 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18776 194.3
[M+Na]+ 418.16970 201.1
[M-H]- 394.17320 195.7
[M+NH4]+ 413.21430 200.6
[M+K]+ 434.14364 201.5
[M+H-H2O]+ 378.17774 184.0
[M+HCOO]- 440.17868 207.2
[M+CH3COO]- 454.19433 216.6
[M+Na-2H]- 416.15515 191.7
[M]+ 395.17993 194.6
[M]- 395.18103 194.6
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.