CID 22956635

73398-29-5

Structural Information

Molecular Formula
C36H36Br2N2O8S2
SMILES
CCCCC1=C(C(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)CCCC)S(=O)(=O)O)Br)C(=O)C5=CC=CC=C5C3=O)Br)S(=O)(=O)O
InChI
InChI=1S/C36H36Br2N2O8S2/c1-5-7-11-21-17-19(3)31(29(37)35(21)49(43,44)45)39-25-15-16-26(28-27(25)33(41)23-13-9-10-14-24(23)34(28)42)40-32-20(4)18-22(12-8-6-2)36(30(32)38)50(46,47)48/h9-10,13-18,39-40H,5-8,11-12H2,1-4H3,(H,43,44,45)(H,46,47,48)
InChIKey
KAYNNEWKTQZAQO-UHFFFAOYSA-N
Compound name
2-bromo-3-[[4-(2-bromo-4-butyl-6-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-6-butyl-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

846.02795 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.03523 215.2
[M+Na]+ 869.01717 209.9
[M+NH4]+ 864.06177 213.8
[M+K]+ 884.99111 214.4
[M-H]- 845.02067 216.7
[M+Na-2H]- 867.00262 215.7
[M]+ 846.02740 214.4
[M]- 846.02850 214.4
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

patents stripe