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 246.4
[M+Na]+ 685.16488 247.0
[M-H]- 661.16838 251.4
[M+NH4]+ 680.20948 245.2
[M+K]+ 701.13882 242.4
[M+H-H2O]+ 645.17292 236.6
[M+HCOO]- 707.17386 248.6
[M+CH3COO]- 721.18951 270.3
[M+Na-2H]- 683.15033 251.7
[M]+ 662.17511 251.1
[M]- 662.17621 251.1
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.