CID 44148195

72152-60-4

Structural Information

Molecular Formula
C36H36Br2N2O8S2
SMILES
CCC1=C(C(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C(=C4CC)Br)CC)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)O)CC)Br
InChI
InChI=1S/C36H36Br2N2O8S2/c1-7-19-29(37)21(9-3)35(49(43,44)45)17(5)31(19)39-25-15-16-26(28-27(25)33(41)23-13-11-12-14-24(23)34(28)42)40-32-18(6)36(50(46,47)48)22(10-4)30(38)20(32)8-2/h11-16,39-40H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)
InChIKey
NZMNQGUWGSJELP-UHFFFAOYSA-N
Compound name
3-bromo-5-[[4-(3-bromo-2,4-diethyl-6-methyl-5-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-diethyl-6-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

846.02795 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.03523 227.8
[M+Na]+ 869.01717 231.9
[M-H]- 845.02067 234.9
[M+NH4]+ 864.06177 228.6
[M+K]+ 884.99111 218.4
[M+H-H2O]+ 829.02521 230.3
[M+HCOO]- 891.02615 226.4
[M+CH3COO]- 905.04180 284.4
[M+Na-2H]- 867.00262 230.9
[M]+ 846.02740 265.2
[M]- 846.02850 265.2
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

No patent data available for this compound.