CID 6481077

Chembl190650

Structural Information

Molecular Formula
C21H21N5O3
SMILES
CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)C#CCCC(=O)O)OC)N)N
InChI
InChI=1S/C21H21N5O3/c1-12-15(11-24-20-18(12)19(22)25-21(23)26-20)10-14-9-13(7-8-16(14)29-2)5-3-4-6-17(27)28/h7-9,11H,4,6,10H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
InChIKey
ODQMECXEXHILDP-UHFFFAOYSA-N
Compound name
5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.16443 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17171 199.0
[M+Na]+ 414.15365 208.2
[M-H]- 390.15715 197.6
[M+NH4]+ 409.19825 204.1
[M+K]+ 430.12759 200.5
[M+H-H2O]+ 374.16169 182.2
[M+HCOO]- 436.16263 209.5
[M+CH3COO]- 450.17828 229.8
[M+Na-2H]- 412.13910 197.9
[M]+ 391.16388 193.5
[M]- 391.16498 193.5
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.