CID 6433104

Amustaline dihydrochloride

Structural Information

Molecular Formula
C22H25Cl2N3O2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl
InChI
InChI=1S/C22H25Cl2N3O2/c23-10-13-27(14-11-24)15-16-29-21(28)9-12-25-22-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)22/h1-8H,9-16H2,(H,25,26)
InChIKey
BDLWRIAFNYVGTC-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]ethyl 3-(acridin-9-ylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

142
Patents

433.1324 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13968 199.9
[M+Na]+ 456.12162 206.4
[M-H]- 432.12512 203.2
[M+NH4]+ 451.16622 211.5
[M+K]+ 472.09556 199.6
[M+H-H2O]+ 416.12966 191.1
[M+HCOO]- 478.13060 212.2
[M+CH3COO]- 492.14625 233.7
[M+Na-2H]- 454.10707 205.0
[M]+ 433.13185 209.4
[M]- 433.13295 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe