CID 511031

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

Structural Information

Molecular Formula
C20H23N5O6
SMILES
C1=CC=C(C=C1)CCCNC2=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/C20H23N5O6/c26-9-12-15(27)16(28)19(31-12)25-10-22-13-14(25)18(30)24-20(23-17(13)29)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,15-16,19,26-28H,4,7-9H2,(H2,21,23,24,29,30)/t12-,15-,16-,19-/m1/s1
InChIKey
OPJJLVPLWAHBJY-BGIGGGFGSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-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

429.16483 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17211 202.6
[M+Na]+ 452.15405 209.6
[M-H]- 428.15755 207.4
[M+NH4]+ 447.19865 207.2
[M+K]+ 468.12799 209.2
[M+H-H2O]+ 412.16209 191.8
[M+HCOO]- 474.16303 215.8
[M+CH3COO]- 488.17868 209.5
[M+Na-2H]- 450.13950 200.4
[M]+ 429.16428 201.7
[M]- 429.16538 201.7
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.