CID 139025760

98814-60-9

Structural Information

Molecular Formula
C21H23N7O8
SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H23N7O8/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34)/t13?,14-/m0/s1
InChIKey
NQACWOLNMUVBMP-KZUDCZAMSA-N
Compound name
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

501.1608 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16808 205.9
[M+Na]+ 524.15002 210.0
[M+NH4]+ 519.19462 203.4
[M+K]+ 540.12396 211.9
[M-H]- 500.15352 202.4
[M+Na-2H]- 522.13547 204.4
[M]+ 501.16025 204.1
[M]- 501.16135 204.1
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

patents stripe