CID 44154248

70865-37-1

Structural Information

Molecular Formula
C34H34N2O10S2
SMILES
CCCCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=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(27(17-19)47(41,42)43)35-23-13-14-24(36-22-12-10-20(8-6-4-2)18-28(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
VVMPKPRQECVYDV-UHFFFAOYSA-N
Compound name
5-butyl-2-[[4-(4-butyl-2-sulfoanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

694.16547 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.17275 255.9
[M+Na]+ 717.15469 265.0
[M+NH4]+ 712.19929 256.8
[M+K]+ 733.12863 250.1
[M-H]- 693.15819 258.0
[M+Na-2H]- 715.14014 267.0
[M]+ 694.16492 258.4
[M]- 694.16602 258.4
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

patents stripe