CID 3052043

N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)valine

Structural Information

Molecular Formula
C20H24N8O3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C20H24N8O3/c1-10(2)14(19(30)31)25-18(29)11-4-6-13(7-5-11)28(3)9-12-8-23-17-15(24-12)16(21)26-20(22)27-17/h4-8,10,14H,9H2,1-3H3,(H,25,29)(H,30,31)(H4,21,22,23,26,27)/t14-/m0/s1
InChIKey
ZZDSDABQYAQGTL-AWEZNQCLSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.19714 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20442 197.0
[M+Na]+ 447.18636 205.2
[M+NH4]+ 442.23096 199.2
[M+K]+ 463.16030 203.6
[M-H]- 423.18986 198.8
[M+Na-2H]- 445.17181 200.7
[M]+ 424.19659 197.9
[M]- 424.19769 197.9
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.