CID 25245867

2-hydroxy-2-deaminotetrahydrofolate

Structural Information

Molecular Formula
C19H22N6O7
SMILES
C1[C@@H](NC2=C(N1)NC(=O)NC2=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H22N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,11-12,20,22H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29,32)/t11-,12-/m0/s1
InChIKey
PYMHUTZITGQKAY-RYUDHWBXSA-N
Compound name
(2S)-2-[[4-[[(6S)-2,4-dioxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.155 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.16228 196.3
[M+Na]+ 469.14422 197.9
[M-H]- 445.14772 190.8
[M+NH4]+ 464.18882 195.1
[M+K]+ 485.11816 192.6
[M+H-H2O]+ 429.15226 186.8
[M+HCOO]- 491.15320 201.9
[M+CH3COO]- 505.16885 226.0
[M+Na-2H]- 467.12967 196.4
[M]+ 446.15445 188.9
[M]- 446.15555 188.9
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.