CID 6454669

6362-40-9

Structural Information

Molecular Formula
C37H35Cl2N2O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=CC(=C5)Cl)Cl
InChI
InChI=1S/C37H34Cl2N2O6S2/c1-3-40(24-26-7-5-9-33(21-26)48(42,43)44)31-16-11-28(12-17-31)37(35-23-30(38)15-20-36(35)39)29-13-18-32(19-14-29)41(4-2)25-27-8-6-10-34(22-27)49(45,46)47/h5-23H,3-4,24-25H2,1-2H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
JDFJWJGBKUYLJQ-UHFFFAOYSA-O
Compound name
[4-[(2,5-dichlorophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

737.13135 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.13863 262.3
[M+Na]+ 760.12057 263.0
[M-H]- 736.12407 274.5
[M+NH4]+ 755.16517 258.9
[M+K]+ 776.09451 251.5
[M+H-H2O]+ 720.12861 254.3
[M+HCOO]- 782.12955 259.8
[M+CH3COO]- 796.14520 269.6
[M+Na-2H]- 758.10602 264.8
[M]+ 737.13080 267.4
[M]- 737.13190 267.4
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

No patent data available for this compound.