CID 3043893

Brn 0732036

Structural Information

Molecular Formula
C27H31N3O7
SMILES
CC1=CC(=NC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)NC3=CC=CC=C3C(=O)OCC4COC(O4)(C)C
InChI
InChI=1S/C27H31N3O7/c1-16-11-23(30-25(28-16)17-12-21(32-4)24(34-6)22(13-17)33-5)29-20-10-8-7-9-19(20)26(31)35-14-18-15-36-27(2,3)37-18/h7-13,18H,14-15H2,1-6H3,(H,28,29,30)
InChIKey
FZWWRLAUANJNMT-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[6-methyl-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.2162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.22348 223.2
[M+Na]+ 532.20542 229.6
[M-H]- 508.20892 235.4
[M+NH4]+ 527.25002 227.2
[M+K]+ 548.17936 229.6
[M+H-H2O]+ 492.21346 211.5
[M+HCOO]- 554.21440 240.1
[M+CH3COO]- 568.23005 246.5
[M+Na-2H]- 530.19087 221.9
[M]+ 509.21565 232.3
[M]- 509.21675 232.3
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.