CID 164814

Hydrogen (4-((4-(dimethylamino)phenyl)(2-ethoxy-5-sulphonato-4-(sulphonato-p-toluidino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, monosodium salt

Structural Information

Molecular Formula
C32H36N3O7S2
SMILES
CCOC1=CC(=C(C=C1C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C)S(=O)(=O)O)NC4=C(C=C(C=C4)C)S(=O)(=O)O
InChI
InChI=1S/C32H35N3O7S2/c1-7-42-29-20-28(33-27-17-8-21(2)18-30(27)43(36,37)38)31(44(39,40)41)19-26(29)32(22-9-13-24(14-10-22)34(3)4)23-11-15-25(16-12-23)35(5)6/h8-20H,7H2,1-6H3,(H2,36,37,38,39,40,41)/p+1
InChIKey
SZRWRYMAKQVOMZ-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-[2-ethoxy-4-(4-methyl-2-sulfoanilino)-5-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1372
Patents

638.19946 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.20674 246.2
[M+Na]+ 661.18868 246.4
[M-H]- 637.19218 256.3
[M+NH4]+ 656.23328 244.9
[M+K]+ 677.16262 236.6
[M+H-H2O]+ 621.19672 237.2
[M+HCOO]- 683.19766 253.1
[M+CH3COO]- 697.21331 262.9
[M+Na-2H]- 659.17413 249.9
[M]+ 638.19891 248.4
[M]- 638.20001 248.4
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.