CID 52420

Butyric acid, 4-(p-(9-(3-methylaminoacridinyl)amino)phenyl)-, hydrochloride, hemihydrate

Structural Information

Molecular Formula
C24H23N3O2
SMILES
CNC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NC4=CC=C(C=C4)CCCC(=O)O
InChI
InChI=1S/C24H23N3O2/c1-25-18-13-14-20-22(15-18)27-21-7-3-2-6-19(21)24(20)26-17-11-9-16(10-12-17)5-4-8-23(28)29/h2-3,6-7,9-15,25H,4-5,8H2,1H3,(H,26,27)(H,28,29)
InChIKey
RQJRGHJIFLZBSX-UHFFFAOYSA-N
Compound name
4-[4-[[3-(methylamino)acridin-9-yl]amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.17902 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.186296 191.8
[M+Na]+ 408.168238 198.6
[M-H]- 384.171744 197.4
[M+NH4]+ 403.212843 202.4
[M+K]+ 424.142178 191.5
[M+H-H2O]+ 368.176280 181.3
[M+HCOO]- 430.177221 212.0
[M+CH3COO]- 444.192871 200.6
[M+Na-2H]- 406.153686 198.6
[M]+ 385.17847142 193.4
[M]- 385.17956858 193.4
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

No patent data available for this compound.