CID 54684331

Nsc65722

Structural Information

Molecular Formula
C29H23Cl2NO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)N(CCCl)CCCl)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C29H23Cl2NO6/c30-13-15-32(16-14-31)18-11-9-17(10-12-18)23(24-26(33)19-5-1-3-7-21(19)37-28(24)35)25-27(34)20-6-2-4-8-22(20)38-29(25)36/h1-12,23,33-34H,13-16H2
InChIKey
KLLWJQLYRSFDHZ-UHFFFAOYSA-N
Compound name
3-[[4-[bis(2-chloroethyl)amino]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0903 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.09758 229.5
[M+Na]+ 574.07952 239.1
[M-H]- 550.08302 240.7
[M+NH4]+ 569.12412 233.8
[M+K]+ 590.05346 235.5
[M+H-H2O]+ 534.08756 219.1
[M+HCOO]- 596.08850 237.7
[M+CH3COO]- 610.10415 237.3
[M+Na-2H]- 572.06497 231.6
[M]+ 551.08975 241.4
[M]- 551.09085 241.4
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.