CID 162024

40847-64-1

Structural Information

Molecular Formula
C23H21N3O8S2
SMILES
CC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)NCCO
InChI
InChI=1S/C23H21N3O8S2/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34)
InChIKey
NTFQOWWRGYPDBI-UHFFFAOYSA-N
Compound name
1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

531.077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.08428 215.2
[M+Na]+ 554.06622 223.4
[M+NH4]+ 549.11082 217.9
[M+K]+ 570.04016 217.1
[M-H]- 530.06972 216.4
[M+Na-2H]- 552.05167 218.6
[M]+ 531.07645 217.2
[M]- 531.07755 217.2
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