CID 165825

10130-53-7

Structural Information

Molecular Formula
C28H22Br2N4O8S2
SMILES
CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(=CC(=C4N)Br)NC5=C(C=C(C=C5)C)S(=O)(=O)O)N)Br)S(=O)(=O)O
InChI
InChI=1S/C28H22Br2N4O8S2/c1-11-3-5-15(19(7-11)43(37,38)39)33-17-9-13(29)25(31)23-21(17)27(35)24-22(28(23)36)18(10-14(30)26(24)32)34-16-6-4-12(2)8-20(16)44(40,41)42/h3-10,33-34H,31-32H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
ZKYGBGSDAWZYDR-UHFFFAOYSA-N
Compound name
2-[[4,8-diamino-3,7-dibromo-5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.92456 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.93184 206.5
[M+Na]+ 786.91378 210.8
[M-H]- 762.91728 213.0
[M+NH4]+ 781.95838 208.4
[M+K]+ 802.88772 196.5
[M+H-H2O]+ 746.92182 208.5
[M+HCOO]- 808.92276 207.5
[M+CH3COO]- 822.93841 274.5
[M+Na-2H]- 784.89923 286.3
[M]+ 763.92401 239.1
[M]- 763.92511 239.1
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.