CID 135885109

(6s)-5,6,7,8-tetrahydropteroate

Structural Information

Molecular Formula
C14H16N6O3
SMILES
C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1
InChIKey
OXIZGFYJYJOABB-VIFPVBQESA-N
Compound name
4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

316.1284 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13568 172.3
[M+Na]+ 339.11762 178.6
[M-H]- 315.12112 169.3
[M+NH4]+ 334.16222 178.5
[M+K]+ 355.09156 171.1
[M+H-H2O]+ 299.12566 162.9
[M+HCOO]- 361.12660 183.6
[M+CH3COO]- 375.14225 179.0
[M+Na-2H]- 337.10307 176.6
[M]+ 316.12785 164.0
[M]- 316.12895 164.0
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