CID 163367

83399-87-5

Structural Information

Molecular Formula
C31H21Cl2N5O9S2
SMILES
CN(CC1=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=CC6=C(C=C5)N=C(C(=N6)Cl)Cl
InChI
InChI=1S/C31H21Cl2N5O9S2/c1-38(31(41)15-7-9-18-20(11-15)37-30(33)29(32)36-18)13-14-6-8-19(22(10-14)48(42,43)44)35-21-12-23(49(45,46)47)26(34)25-24(21)27(39)16-4-2-3-5-17(16)28(25)40/h2-12,35H,13,34H2,1H3,(H,42,43,44)(H,45,46,47)
InChIKey
YPBDKGIVYLBOGX-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[(2,3-dichloroquinoxaline-6-carbonyl)-methylamino]methyl]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

741.01575 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.02303 210.9
[M+Na]+ 764.00497 217.3
[M+NH4]+ 759.04957 215.1
[M+K]+ 779.97891 218.8
[M-H]- 740.00847 209.6
[M+Na-2H]- 761.99042 234.7
[M]+ 741.01520 212.9
[M]- 741.01630 212.9
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