CID 3052053

Brn 1196705

Structural Information

Molecular Formula
C24H24N8O3
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C24H24N8O3/c1-32(13-16-12-27-21-19(28-16)20(25)30-24(26)31-21)17-9-7-15(8-10-17)22(33)29-18(23(34)35)11-14-5-3-2-4-6-14/h2-10,12,18H,11,13H2,1H3,(H,29,33)(H,34,35)(H4,25,26,27,30,31)/t18-/m0/s1
InChIKey
SHSZKHXITXIDGD-SFHVURJKSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.19714 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.20442 208.9
[M+Na]+ 495.18636 212.4
[M-H]- 471.18986 213.8
[M+NH4]+ 490.23096 209.7
[M+K]+ 511.16030 207.6
[M+H-H2O]+ 455.19440 196.2
[M+HCOO]- 517.19534 225.2
[M+CH3COO]- 531.21099 248.8
[M+Na-2H]- 493.17181 212.9
[M]+ 472.19659 207.2
[M]- 472.19769 207.2
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.