CID 29673

19581-15-8

Structural Information

Molecular Formula
C22H33ClN8O2
SMILES
CCN(CCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl
InChI
InChI=1S/C22H33ClN8O2/c1-3-31(15-12-23)14-7-5-6-13-26-20-18(19(24)27-22(25)28-20)30-29-17-10-8-16(9-11-17)21(32)33-4-2/h8-11H,3-7,12-15H2,1-2H3,(H5,24,25,26,27,28)
InChIKey
MRASXYCZOAESQA-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-[5-[2-chloroethyl(ethyl)amino]pentylamino]pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2415 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24878 218.1
[M+Na]+ 499.23072 221.4
[M-H]- 475.23422 224.5
[M+NH4]+ 494.27532 224.0
[M+K]+ 515.20466 217.5
[M+H-H2O]+ 459.23876 205.8
[M+HCOO]- 521.23970 240.6
[M+CH3COO]- 535.25535 259.0
[M+Na-2H]- 497.21617 219.1
[M]+ 476.24095 224.1
[M]- 476.24205 224.1
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.