CID 511028

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

Structural Information

Molecular Formula
C17H17N5O6
SMILES
C1=CC=C(C=C1)NC2=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/C17H17N5O6/c23-6-9-12(24)13(25)16(28-9)22-7-18-10-11(22)15(27)21-17(20-14(10)26)19-8-4-2-1-3-5-8/h1-5,7,9,12-13,16,23-25H,6H2,(H2,19,20,21,26,27)/t9-,12-,13-,16-/m1/s1
InChIKey
IPILQIXCGGHAFS-RVXWVPLUSA-N
Compound name
6-anilino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-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

387.1179 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12518 190.7
[M+Na]+ 410.10712 199.0
[M-H]- 386.11062 196.0
[M+NH4]+ 405.15172 196.9
[M+K]+ 426.08106 199.1
[M+H-H2O]+ 370.11516 180.4
[M+HCOO]- 432.11610 204.9
[M+CH3COO]- 446.13175 198.9
[M+Na-2H]- 408.09257 189.8
[M]+ 387.11735 189.0
[M]- 387.11845 189.0
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.