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]+ 386.18630 191.8
[M+Na]+ 408.16824 198.6
[M-H]- 384.17174 197.4
[M+NH4]+ 403.21284 202.4
[M+K]+ 424.14218 191.5
[M+H-H2O]+ 368.17628 181.3
[M+HCOO]- 430.17722 212.0
[M+CH3COO]- 444.19287 200.6
[M+Na-2H]- 406.15369 198.6
[M]+ 385.17847 193.4
[M]- 385.17957 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.