CID 44150392

Benzenemethanaminium, n-(4-((4-(diethylamino)phenyl)(4-(ethyl((sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-ethyl-ar-sulfo-, hydroxide, inner salt, sodium salt

Structural Information

Molecular Formula
C41H46N3O6S2
SMILES
CCN(C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)C(C4=CC=CC=C4)S(=O)(=O)O)C(C5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C41H45N3O6S2/c1-5-42(6-2)36-25-19-31(20-26-36)39(32-21-27-37(28-22-32)43(7-3)40(51(45,46)47)34-15-11-9-12-16-34)33-23-29-38(30-24-33)44(8-4)41(52(48,49)50)35-17-13-10-14-18-35/h9-30,40-41H,5-8H2,1-4H3,(H-,45,46,47,48,49,50)/p+1
InChIKey
VBLMWQVFVPUXIH-UHFFFAOYSA-O
Compound name
[4-[bis[4-[ethyl-[phenyl(sulfo)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.2828 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.29008 267.1
[M+Na]+ 763.27202 261.2
[M-H]- 739.27552 278.3
[M+NH4]+ 758.31662 260.6
[M+K]+ 779.24596 252.5
[M+H-H2O]+ 723.28006 256.5
[M+HCOO]- 785.28100 270.9
[M+CH3COO]- 799.29665 279.3
[M+Na-2H]- 761.25747 270.1
[M]+ 740.28225 266.5
[M]- 740.28335 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

No patent data available for this compound.