CID 29675

19581-16-9

Structural Information

Molecular Formula
C23H35ClN8O2
SMILES
CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl
InChI
InChI=1S/C23H35ClN8O2/c1-3-32(16-13-24)15-8-6-5-7-14-27-21-19(20(25)28-23(26)29-21)31-30-18-11-9-17(10-12-18)22(33)34-4-2/h9-12H,3-8,13-16H2,1-2H3,(H5,25,26,27,28,29)
InChIKey
KZRIUHPKGZUXQB-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-[6-[2-chloroethyl(ethyl)amino]hexylamino]pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.25714 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26442 222.2
[M+Na]+ 513.24636 225.0
[M-H]- 489.24986 228.4
[M+NH4]+ 508.29096 227.5
[M+K]+ 529.22030 221.0
[M+H-H2O]+ 473.25440 209.7
[M+HCOO]- 535.25534 244.3
[M+CH3COO]- 549.27099 261.9
[M+Na-2H]- 511.23181 222.7
[M]+ 490.25659 228.5
[M]- 490.25769 228.5
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.