CID 22152

Benzenemethanaminium, n-(4-((4-(diethylamino)-2-methylphenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt

Structural Information

Molecular Formula
C42H48N3O6S2
SMILES
CCN(CC)C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O)C
InChI
InChI=1S/C42H47N3O6S2/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
InChIKey
MQOUTHOOTZTGLN-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1764
Patents

754.29846 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.30574 275.9
[M+Na]+ 777.28768 272.4
[M-H]- 753.29118 287.9
[M+NH4]+ 772.33228 269.7
[M+K]+ 793.26162 262.4
[M+H-H2O]+ 737.29572 264.5
[M+HCOO]- 799.29666 281.0
[M+CH3COO]- 813.31231 284.6
[M+Na-2H]- 775.27313 277.9
[M]+ 754.29791 277.7
[M]- 754.29901 277.7
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

patents stripe