CID 54690380

3-({4-[bis(2-chloroethyl)amino]-3-nitrophenyl}(4-hydroxy-2-oxochromen-3-yl)methyl)-4-hydroxychromen-2-one

Structural Information

Molecular Formula
C29H22Cl2N2O8
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC(=C(C=C3)N(CCCl)CCCl)[N+](=O)[O-])C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C29H22Cl2N2O8/c30-11-13-32(14-12-31)19-10-9-16(15-20(19)33(38)39)23(24-26(34)17-5-1-3-7-21(17)40-28(24)36)25-27(35)18-6-2-4-8-22(18)41-29(25)37/h1-10,15,23,34-35H,11-14H2
InChIKey
UGJTYPHWLXTFKJ-UHFFFAOYSA-N
Compound name
3-[[4-[bis(2-chloroethyl)amino]-3-nitrophenyl]-(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

596.0753 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.08258 239.1
[M+Na]+ 619.06452 245.0
[M-H]- 595.06802 249.7
[M+NH4]+ 614.10912 239.9
[M+K]+ 635.03846 239.4
[M+H-H2O]+ 579.07256 232.5
[M+HCOO]- 641.07350 247.4
[M+CH3COO]- 655.08915 252.6
[M+Na-2H]- 617.04997 242.7
[M]+ 596.07475 249.8
[M]- 596.07585 249.8
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.