CID 44149300

Einecs 280-104-2

Structural Information

Molecular Formula
C34H34N2O8S2
SMILES
CC(C)(C)C1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C(C)(C)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O
InChI
InChI=1S/C34H34N2O8S2/c1-33(2,3)19-11-13-23(27(17-19)45(39,40)41)35-25-15-16-26(30-29(25)31(37)21-9-7-8-10-22(21)32(30)38)36-24-14-12-20(34(4,5)6)18-28(24)46(42,43)44/h7-18,35-36H,1-6H3,(H,39,40,41)(H,42,43,44)
InChIKey
NWKLNSKTGNGCOW-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.17566 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.18294 249.9
[M+Na]+ 685.16488 252.7
[M-H]- 661.16838 255.7
[M+NH4]+ 680.20948 249.5
[M+K]+ 701.13882 249.2
[M+H-H2O]+ 645.17292 240.6
[M+HCOO]- 707.17386 251.0
[M+CH3COO]- 721.18951 271.0
[M+Na-2H]- 683.15033 259.1
[M]+ 662.17511 255.2
[M]- 662.17621 255.2
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.