CID 135450591

2800-34-2

Structural Information

Molecular Formula
C20H23N7O7
SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1
InChIKey
AUFGTPPARQZWDO-YUZLPWPTSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

130
References

2092
Patents

473.1659 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17318 201.5
[M+Na]+ 496.15512 202.3
[M-H]- 472.15862 198.1
[M+NH4]+ 491.19972 199.9
[M+K]+ 512.12906 199.1
[M+H-H2O]+ 456.16316 191.5
[M+HCOO]- 518.16410 209.2
[M+CH3COO]- 532.17975 238.7
[M+Na-2H]- 494.14057 201.1
[M]+ 473.16535 195.7
[M]- 473.16645 195.7
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.