CID 10458025

Bo-0742

Structural Information

Molecular Formula
C26H27Cl2N3O2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC(=C4)CO)OCCN(CCCl)CCCl
InChI
InChI=1S/C26H27Cl2N3O2/c27-9-11-31(12-10-28)13-14-33-21-16-19(18-32)15-20(17-21)29-26-22-5-1-3-7-24(22)30-25-8-4-2-6-23(25)26/h1-8,15-17,32H,9-14,18H2,(H,29,30)
InChIKey
SRZKWNZALGFBCW-UHFFFAOYSA-N
Compound name
[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

483.14804 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.15532 212.6
[M+Na]+ 506.13726 219.8
[M-H]- 482.14076 217.9
[M+NH4]+ 501.18186 221.5
[M+K]+ 522.11120 211.6
[M+H-H2O]+ 466.14530 202.3
[M+HCOO]- 528.14624 223.9
[M+CH3COO]- 542.16189 220.0
[M+Na-2H]- 504.12271 217.4
[M]+ 483.14749 221.3
[M]- 483.14859 221.3
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