CID 44153281

73398-31-9

Structural Information

Molecular Formula
C34H34N2O8S2
SMILES
CC(CCC1=CC=C(C=C1)S(=O)(=O)O)NC2=C3C(=C(C=C2)NC(C)CCC4=CC=C(C=C4)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C34H34N2O8S2/c1-21(7-9-23-11-15-25(16-12-23)45(39,40)41)35-29-19-20-30(32-31(29)33(37)27-5-3-4-6-28(27)34(32)38)36-22(2)8-10-24-13-17-26(18-14-24)46(42,43)44/h3-6,11-22,35-36H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)
InChIKey
HIEBKCUBECGTOI-UHFFFAOYSA-N
Compound name
4-[3-[[9,10-dioxo-4-[4-(4-sulfophenyl)butan-2-ylamino]anthracen-1-yl]amino]butyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.17566 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.18294 244.3
[M+Na]+ 685.16488 253.6
[M+NH4]+ 680.20948 246.8
[M+K]+ 701.13882 245.7
[M-H]- 661.16838 247.6
[M+Na-2H]- 683.15033 250.3
[M]+ 662.17511 247.2
[M]- 662.17621 247.2
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.