CID 10905898

146464-91-7

Structural Information

Molecular Formula
C21H20N6O4
SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)OC
InChI
InChI=1S/C21H20N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h1,5-8,11H,9-10H2,2-3H3,(H4,22,23,24,26,27)
InChIKey
DDPOXTVFAFZLJO-UHFFFAOYSA-N
Compound name
methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

420.1546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.161876 204.8
[M+Na]+ 443.143818 212.1
[M-H]- 419.147324 202.7
[M+NH4]+ 438.188423 207.2
[M+K]+ 459.117758 206.3
[M+H-H2O]+ 403.151860 187.1
[M+HCOO]- 465.152801 213.1
[M+CH3COO]- 479.168451 234.5
[M+Na-2H]- 441.129266 205.5
[M]+ 420.15405142 199.8
[M]- 420.15514858 199.8
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