CID 135398645

Arfolitixorin

Structural Information

Molecular Formula
C20H23N7O6
SMILES
C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1
InChIKey
QYNUQALWYRSVHF-OLZOCXBDSA-N
Compound name
(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

896
References

8082
Patents

457.171 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17828 200.1
[M+Na]+ 480.16022 202.8
[M-H]- 456.16372 197.0
[M+NH4]+ 475.20482 201.3
[M+K]+ 496.13416 198.2
[M+H-H2O]+ 440.16826 191.0
[M+HCOO]- 502.16920 205.1
[M+CH3COO]- 516.18485 232.5
[M+Na-2H]- 478.14567 198.6
[M]+ 457.17045 194.3
[M]- 457.17155 194.3
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.