CID 44150392

Einecs 304-326-7

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 250.7
[M+Na]+ 763.27202 260.7
[M+NH4]+ 758.31662 254.0
[M+K]+ 779.24596 253.8
[M-H]- 739.27552 259.8
[M+Na-2H]- 761.25747 263.6
[M]+ 740.28225 255.7
[M]- 740.28335 255.7
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.