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 198.9
[M+Na]+ 786.91378 193.1
[M+NH4]+ 781.95838 197.6
[M+K]+ 802.88772 280.8
[M-H]- 762.91728 200.7
[M+Na-2H]- 784.89923 290.3
[M]+ 763.92401 198.0
[M]- 763.92511 198.0
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.