CID 71300805

Einecs 306-845-4

Structural Information

Molecular Formula
C45H36N4O10S2
SMILES
CC1=CC(=CC(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C)CC5=CC(=C(C(=C5)C)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)O)C
InChI
InChI=1S/C45H36N4O10S2/c1-20-13-24(14-21(2)40(20)48-30-18-32(60(54,55)56)38(46)36-34(30)42(50)26-9-5-7-11-28(26)44(36)52)17-25-15-22(3)41(23(4)16-25)49-31-19-33(61(57,58)59)39(47)37-35(31)43(51)27-10-6-8-12-29(27)45(37)53/h5-16,18-19,48-49H,17,46-47H2,1-4H3,(H,54,55,56)(H,57,58,59)
InChIKey
UHGSAZYYOPMPCJ-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-3,5-dimethylphenyl]methyl]-2,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.18726 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.19454 285.6
[M+Na]+ 879.17648 300.1
[M-H]- 855.17998 289.4
[M+NH4]+ 874.22108 292.8
[M+K]+ 895.15042 286.8
[M+H-H2O]+ 839.18452 272.5
[M+HCOO]- 901.18546 293.5
[M+CH3COO]- 915.20111 295.9
[M+Na-2H]- 877.16193 311.5
[M]+ 856.18671 327.8
[M]- 856.18781 327.8
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.