CID 44149373

73398-32-0

Structural Information

Molecular Formula
C34H34N2O10S2
SMILES
CCCCC1=C(C=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC(=C(C=C4)CCCC)S(=O)(=O)O)C(=O)C5=C(C=CC(=C5C3=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H34N2O10S2/c1-3-5-7-19-9-11-21(17-27(19)47(41,42)43)35-23-13-14-24(36-22-12-10-20(8-6-4-2)28(18-22)48(44,45)46)30-29(23)33(39)31-25(37)15-16-26(38)32(31)34(30)40/h9-18,35-38H,3-8H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
RBLTZPAYPAWXCW-UHFFFAOYSA-N
Compound name
2-butyl-5-[[4-(4-butyl-3-sulfoanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

694.16547 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.17275 252.7
[M+Na]+ 717.15469 254.2
[M-H]- 693.15819 255.8
[M+NH4]+ 712.19929 249.5
[M+K]+ 733.12863 249.9
[M+H-H2O]+ 677.16273 242.8
[M+HCOO]- 739.16367 253.7
[M+CH3COO]- 753.17932 276.0
[M+Na-2H]- 715.14014 258.0
[M]+ 694.16492 259.3
[M]- 694.16602 259.3
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.