CID 118913

Einecs 252-876-0

Structural Information

Molecular Formula
C34H34N2O10S2
SMILES
CCCCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)S(=O)(=O)OCCCC)C(=O)C5=C(C=CC(=C5C3=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H34N2O10S2/c1-3-5-7-20-8-13-23(28(19-20)47(41,42)43)36-25-15-14-24(35-21-9-11-22(12-10-21)48(44,45)46-18-6-4-2)29-30(25)34(40)32-27(38)17-16-26(37)31(32)33(29)39/h8-17,19,35-38H,3-7,18H2,1-2H3,(H,41,42,43)
InChIKey
MUESMVXETQUSQB-UHFFFAOYSA-N
Compound name
2-[[4-(4-butoxysulfonylanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-5-butylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.16547 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.17275 253.4
[M+Na]+ 717.15469 254.8
[M-H]- 693.15819 257.6
[M+NH4]+ 712.19929 250.6
[M+K]+ 733.12863 250.8
[M+H-H2O]+ 677.16273 243.0
[M+HCOO]- 739.16367 256.0
[M+CH3COO]- 753.17932 276.0
[M+Na-2H]- 715.14014 259.4
[M]+ 694.16492 261.1
[M]- 694.16602 261.1
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.