CID 135444742

Tetrahydrofolic acid

Structural Information

Molecular Formula
C19H23N7O6
SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
InChIKey
MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2210
References

29079
Patents

445.171 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17828 196.9
[M+Na]+ 468.16022 198.2
[M-H]- 444.16372 192.4
[M+NH4]+ 463.20482 196.2
[M+K]+ 484.13416 193.5
[M+H-H2O]+ 428.16826 187.2
[M+HCOO]- 490.16920 204.2
[M+CH3COO]- 504.18485 231.2
[M+Na-2H]- 466.14567 197.2
[M]+ 445.17045 189.1
[M]- 445.17155 189.1
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

No patent data available for this compound.