CID 511032

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

Structural Information

Molecular Formula
C21H25N5O6
SMILES
C1=CC=C(C=C1)CCCCNC2=NC(=O)C3=C(C(=O)N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C21H25N5O6/c27-10-13-16(28)17(29)20(32-13)26-11-23-14-15(26)19(31)25-21(24-18(14)30)22-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,16-17,20,27-29H,4-5,8-10H2,(H2,22,24,25,30,31)/t13-,16-,17-,20-/m1/s1
InChIKey
QOBDRHHGBZZJAC-AEVYOOLXSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-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

443.18048 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18776 206.5
[M+Na]+ 466.16970 213.0
[M-H]- 442.17320 211.2
[M+NH4]+ 461.21430 210.6
[M+K]+ 482.14364 212.6
[M+H-H2O]+ 426.17774 195.6
[M+HCOO]- 488.17868 219.4
[M+CH3COO]- 502.19433 213.1
[M+Na-2H]- 464.15515 203.9
[M]+ 443.17993 205.9
[M]- 443.18103 205.9
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.