CID 505411

Diethyl (2s)-2-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]pentanedioate

Structural Information

Molecular Formula
C26H26Cl2N6O4
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C26H26Cl2N6O4/c1-3-37-23(35)13-12-21(24(36)38-4-2)31-26-33-22(14-18-19(27)6-5-7-20(18)28)32-25(34-26)30-17-10-8-16(15-29)9-11-17/h5-11,21H,3-4,12-14H2,1-2H3,(H2,30,31,32,33,34)/t21-/m0/s1
InChIKey
PHJXJQCZPMJRCA-NRFANRHFSA-N
Compound name
diethyl (2S)-2-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1393 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.14658 224.9
[M+Na]+ 579.12852 231.4
[M-H]- 555.13202 226.8
[M+NH4]+ 574.17312 224.9
[M+K]+ 595.10246 224.4
[M+H-H2O]+ 539.13656 206.6
[M+HCOO]- 601.13750 230.1
[M+CH3COO]- 615.15315 257.8
[M+Na-2H]- 577.11397 222.7
[M]+ 556.13875 226.5
[M]- 556.13985 226.5
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.