CID 511017

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

Structural Information

Molecular Formula
C14H19N5O6
SMILES
CCCNC1=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/C14H19N5O6/c1-2-3-15-14-17-11(23)7-8(12(24)18-14)19(5-16-7)13-10(22)9(21)6(4-20)25-13/h5-6,9-10,13,20-22H,2-4H2,1H3,(H2,15,17,18,23,24)/t6-,9-,10-,13-/m1/s1
InChIKey
MKIQUDQXIZYTCE-ZRFIDHNTSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(propylamino)-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

353.13354 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14082 182.2
[M+Na]+ 376.12276 190.3
[M-H]- 352.12626 184.1
[M+NH4]+ 371.16736 190.1
[M+K]+ 392.09670 191.2
[M+H-H2O]+ 336.13080 172.4
[M+HCOO]- 398.13174 196.0
[M+CH3COO]- 412.14739 208.4
[M+Na-2H]- 374.10821 180.9
[M]+ 353.13299 181.6
[M]- 353.13409 181.6
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.