CID 15963527

182212-42-6

Structural Information

Molecular Formula
C51H58N3O7S2
SMILES
CCCCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C\3/C=CC(=[N+](CCCC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C
InChI
InChI=1S/C51H57N3O7S2/c1-6-9-29-53(35-39-13-11-15-47(33-39)62(55,56)57)44-23-27-49(37(4)31-44)51(41-17-19-42(20-18-41)52-43-21-25-46(26-22-43)61-8-3)50-28-24-45(32-38(50)5)54(30-10-7-2)36-40-14-12-16-48(34-40)63(58,59)60/h11-28,31-34H,6-10,29-30,35-36H2,1-5H3,(H2,55,56,57,58,59,60)/p+1
InChIKey
LVJLEZXCPHVKHT-UHFFFAOYSA-O
Compound name
butyl-[(4Z)-4-[[4-[butyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.37164 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.37892 302.9
[M+Na]+ 911.36086 296.7
[M-H]- 887.36436 314.8
[M+NH4]+ 906.40546 290.3
[M+K]+ 927.33480 286.8
[M+H-H2O]+ 871.36890 289.3
[M+HCOO]- 933.36984 305.6
[M+CH3COO]- 947.38549 305.3
[M+Na-2H]- 909.34631 304.5
[M]+ 888.37109 304.9
[M]- 888.37219 304.9
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.