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 250.8
[M+Na]+ 685.16488 260.4
[M+NH4]+ 680.20948 253.0
[M+K]+ 701.13882 253.5
[M-H]- 661.16838 253.4
[M+Na-2H]- 683.15033 256.7
[M]+ 662.17511 253.8
[M]- 662.17621 253.8
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.