CID 91808886

75522-98-4

Structural Information

Molecular Formula
C32H35N2O6S2
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=CC=C4S(=O)(=O)O
InChI
InChI=1S/C32H34N2O6S2/c1-4-33(5-2)27-18-14-25(15-19-27)32(30-12-7-8-13-31(30)42(38,39)40)26-16-20-28(21-17-26)34(6-3)23-24-10-9-11-29(22-24)41(35,36)37/h7-22H,4-6,23H2,1-3H3,(H-,35,36,37,38,39,40)/p+1
InChIKey
XJLIUEJCPMKQAZ-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.19366 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.20094 242.3
[M+Na]+ 630.18288 242.2
[M-H]- 606.18638 252.0
[M+NH4]+ 625.22748 242.3
[M+K]+ 646.15682 230.9
[M+H-H2O]+ 590.19092 233.5
[M+HCOO]- 652.19186 248.6
[M+CH3COO]- 666.20751 251.6
[M+Na-2H]- 628.16833 245.6
[M]+ 607.19311 242.8
[M]- 607.19421 242.8
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.