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 200.4
[M+Na]+ 447.18636 204.5
[M-H]- 423.18986 202.6
[M+NH4]+ 442.23096 203.8
[M+K]+ 463.16030 201.5
[M+H-H2O]+ 407.19440 189.3
[M+HCOO]- 469.19534 216.1
[M+CH3COO]- 483.21099 242.2
[M+Na-2H]- 445.17181 202.0
[M]+ 424.19659 199.3
[M]- 424.19769 199.3
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.