CID 117646

31353-92-1

Structural Information

Molecular Formula
C41H28N4O10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)CC5=CC=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C41H28N4O10S2/c42-36-30(56(50,51)52)18-28(32-34(36)40(48)26-7-3-1-5-24(26)38(32)46)44-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)45-29-19-31(57(53,54)55)37(43)35-33(29)39(47)25-6-2-4-8-27(25)41(35)49/h1-16,18-19,44-45H,17,42-43H2,(H,50,51,52)(H,53,54,55)
InChIKey
FXFJDZPYMDXPPM-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

530
Patents

800.1247 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.13198 264.0
[M+Na]+ 823.11392 269.8
[M+NH4]+ 818.15852 268.0
[M+K]+ 839.08786 270.0
[M-H]- 799.11742 263.2
[M+Na-2H]- 821.09937 287.0
[M]+ 800.12415 266.5
[M]- 800.12525 266.5
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