CID 135565414

Nitrosofolic acid

Structural Information

Molecular Formula
C19H18N8O7
SMILES
C1=CC(=CC=C1C(=O)N([C@@H](CCC(=O)O)C(=O)O)N=O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1
InChIKey
QPQDSWYBXPBZPJ-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

470.12985 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13713 197.6
[M+Na]+ 493.11907 203.8
[M+NH4]+ 488.16367 196.6
[M+K]+ 509.09301 204.9
[M-H]- 469.12257 196.5
[M+Na-2H]- 491.10452 199.8
[M]+ 470.12930 197.0
[M]- 470.13040 197.0
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