CID 135612787

5-methyldihydrofolate

Structural Information

Molecular Formula
C20H23N7O6
SMILES
CN1C(=CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1
InChIKey
VWNDXSYYCICZGD-ZDUSSCGKSA-N
Compound name
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

457.171 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17828 202.9
[M+Na]+ 480.16022 205.9
[M-H]- 456.16372 200.3
[M+NH4]+ 475.20482 202.7
[M+K]+ 496.13416 201.5
[M+H-H2O]+ 440.16826 192.9
[M+HCOO]- 502.16920 212.6
[M+CH3COO]- 516.18485 236.7
[M+Na-2H]- 478.14567 203.1
[M]+ 457.17045 198.8
[M]- 457.17155 198.8
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.