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]+ 421.16188 204.8
[M+Na]+ 443.14382 212.1
[M-H]- 419.14732 202.7
[M+NH4]+ 438.18842 207.2
[M+K]+ 459.11776 206.3
[M+H-H2O]+ 403.15186 187.1
[M+HCOO]- 465.15280 213.1
[M+CH3COO]- 479.16845 234.5
[M+Na-2H]- 441.12927 205.5
[M]+ 420.15405 199.8
[M]- 420.15515 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