CID 135398658

Folic acid

Structural Information

Molecular Formula
C19H19N7O6
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey
OVBPIULPVIDEAO-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

43571
References

67085
Patents

441.13968 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14696 196.7
[M+Na]+ 464.12890 200.6
[M-H]- 440.13240 195.5
[M+NH4]+ 459.17350 197.5
[M+K]+ 480.10284 196.6
[M+H-H2O]+ 424.13694 186.1
[M+HCOO]- 486.13788 209.6
[M+CH3COO]- 500.15353 233.6
[M+Na-2H]- 462.11435 199.6
[M]+ 441.13913 194.8
[M]- 441.14023 194.8
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.