CID 505028

(methyl-{3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-benzoyl}-amino)-acetic acid methyl ester

Structural Information

Molecular Formula
C29H26N4O5
SMILES
CN(CC(=O)OC)C(=O)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C29H26N4O5/c1-32(19-27(36)38-2)29(37)23-9-5-10-24(16-23)33(26(35)17-25(34)28-30-13-6-14-31-28)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16H,17-19H2,1-2H3
InChIKey
JCXGYAGDZQMUCV-UHFFFAOYSA-N
Compound name
methyl 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1903 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.19758 221.0
[M+Na]+ 533.17952 222.2
[M-H]- 509.18302 230.0
[M+NH4]+ 528.22412 223.9
[M+K]+ 549.15346 220.3
[M+H-H2O]+ 493.18756 207.4
[M+HCOO]- 555.18850 238.6
[M+CH3COO]- 569.20415 252.8
[M+Na-2H]- 531.16497 221.8
[M]+ 510.18975 225.0
[M]- 510.19085 225.0
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.