CID 21125050

Dtxsid40887630

Structural Information

Molecular Formula
C43H51N3O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(C2=C(C=C(C=C2)N(CC)CC3=CC(=CC=C3)S(=O)(=O)O)C)C4=C(C=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O)C
InChI
InChI=1S/C43H51N3O6S2/c1-7-44(8-2)36-19-17-35(18-20-36)43(41-23-21-37(25-31(41)5)45(9-3)29-33-13-11-15-39(27-33)53(47,48)49)42-24-22-38(26-32(42)6)46(10-4)30-34-14-12-16-40(28-34)54(50,51)52/h11-28,43H,7-10,29-30H2,1-6H3,(H,47,48,49)(H,50,51,52)
InChIKey
MDCPAFXBQFENEV-UHFFFAOYSA-N
Compound name
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.3219 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.32918 274.8
[M+Na]+ 792.31112 285.3
[M+NH4]+ 787.35572 277.4
[M+K]+ 808.28506 275.8
[M-H]- 768.31462 283.6
[M+Na-2H]- 790.29657 285.9
[M]+ 769.32135 279.8
[M]- 769.32245 279.8
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.