CID 104118

85536-89-6

Structural Information

Molecular Formula
C30H24ClN3O11S3
SMILES
CN(C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)C(=O)C5=CC(=CC=C5)S(=O)(=O)CCCl
InChI
InChI=1S/C30H24ClN3O11S3/c1-34(30(37)16-5-4-6-18(13-16)46(38,39)12-11-31)17-9-10-21(23(14-17)47(40,41)42)33-22-15-24(48(43,44)45)27(32)26-25(22)28(35)19-7-2-3-8-20(19)29(26)36/h2-10,13-15,33H,11-12,32H2,1H3,(H,40,41,42)(H,43,44,45)
InChIKey
QJHFNCUSHWKNEV-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[3-(2-chloroethylsulfonyl)benzoyl]-methylamino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

733.0261 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.03338 223.7
[M+Na]+ 756.01532 230.1
[M+NH4]+ 751.05992 227.5
[M+K]+ 771.98926 229.7
[M-H]- 732.01882 221.6
[M+Na-2H]- 754.00077 249.4
[M]+ 733.02555 225.5
[M]- 733.02665 225.5
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

patents stripe