CID 217498

Icr 386

Structural Information

Molecular Formula
C25H33Cl3N4O
SMILES
CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC(C)CCCN(CCCl)CCCl
InChI
InChI=1S/C25H33Cl3N4O/c1-3-4-16-33-23-10-9-21-25(31-23)24(20-8-7-19(28)17-22(20)30-21)29-18(2)6-5-13-32(14-11-26)15-12-27/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,29,30)
InChIKey
MZXNGDISOZPCAK-UHFFFAOYSA-N
Compound name
4-N-(2-butoxy-7-chlorobenzo[b][1,5]naphthyridin-10-yl)-1-N,1-N-bis(2-chloroethyl)pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.172 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.17928 219.6
[M+Na]+ 533.16122 226.1
[M-H]- 509.16472 220.2
[M+NH4]+ 528.20582 227.5
[M+K]+ 549.13516 218.3
[M+H-H2O]+ 493.16926 210.0
[M+HCOO]- 555.17020 223.6
[M+CH3COO]- 569.18585 249.6
[M+Na-2H]- 531.14667 220.7
[M]+ 510.17145 230.6
[M]- 510.17255 230.6
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.