CID 511030

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

Structural Information

Molecular Formula
C19H21N5O6
SMILES
C1=CC=C(C=C1)CCNC2=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/C19H21N5O6/c25-8-11-14(26)15(27)18(30-11)24-9-21-12-13(24)17(29)23-19(22-16(12)28)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,14-15,18,25-27H,6-8H2,(H2,20,22,23,28,29)/t11-,14-,15-,18-/m1/s1
InChIKey
HFCQNAODXVYNRS-XKLVTHTNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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

415.14917 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15645 198.6
[M+Na]+ 438.13839 206.1
[M-H]- 414.14189 203.6
[M+NH4]+ 433.18299 203.8
[M+K]+ 454.11233 205.9
[M+H-H2O]+ 398.14643 188.1
[M+HCOO]- 460.14737 212.2
[M+CH3COO]- 474.16302 206.0
[M+Na-2H]- 436.12384 196.9
[M]+ 415.14862 197.5
[M]- 415.14972 197.5
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.