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 278.0
[M+Na]+ 792.31112 275.9
[M-H]- 768.31462 290.4
[M+NH4]+ 787.35572 272.0
[M+K]+ 808.28506 272.5
[M+H-H2O]+ 752.31916 264.0
[M+HCOO]- 814.32010 284.2
[M+CH3COO]- 828.33575 298.0
[M+Na-2H]- 790.29657 277.3
[M]+ 769.32135 285.0
[M]- 769.32245 285.0
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.