CID 135463437

Fosdenopterin

Structural Information

Molecular Formula
C10H14N5O8P
SMILES
C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O
InChI
InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1
InChIKey
CZAKJJUNKNPTTO-AJFJRRQVSA-N
Compound name
(1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

25
References

128
Patents

363.058 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06528 185.6
[M+Na]+ 386.04722 193.0
[M-H]- 362.05072 179.4
[M+NH4]+ 381.09182 191.0
[M+K]+ 402.02116 192.2
[M+H-H2O]+ 346.05526 174.6
[M+HCOO]- 408.05620 189.3
[M+CH3COO]- 422.07185 190.7
[M+Na-2H]- 384.03267 189.0
[M]+ 363.05745 179.8
[M]- 363.05855 179.8
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.