CID 165367

Methanaminium, n-(4-((4-(dimethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)-2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-methyl-, inner salt, sodium salt (1:1)

Structural Information

Molecular Formula
C32H36N3O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(C)C)S(=O)(=O)O
InChI
InChI=1S/C32H35N3O6S2/c1-6-35(22-23-8-7-9-29(20-23)42(36,37)38)28-18-19-30(31(21-28)43(39,40)41)32(24-10-14-26(15-11-24)33(2)3)25-12-16-27(17-13-25)34(4)5/h7-21H,6,22H2,1-5H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
CXNNGVUGAQWNGE-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

622.2045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.21178 243.3
[M+Na]+ 645.19372 242.8
[M-H]- 621.19722 254.2
[M+NH4]+ 640.23832 243.0
[M+K]+ 661.16766 233.2
[M+H-H2O]+ 605.20176 234.2
[M+HCOO]- 667.20270 250.6
[M+CH3COO]- 681.21835 260.6
[M+Na-2H]- 643.17917 246.9
[M]+ 622.20395 244.6
[M]- 622.20505 244.6
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