CID 8508

[4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

Structural Information

Molecular Formula
C27H33N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1
InChIKey
IKHKJYWPWWBSFZ-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

462
References

48071
Patents

545.178 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.18528 217.6
[M+Na]+ 568.16722 227.2
[M+NH4]+ 563.21182 221.6
[M+K]+ 584.14116 221.0
[M-H]- 544.17072 221.7
[M+Na-2H]- 566.15267 224.7
[M]+ 545.17745 221.1
[M]- 545.17855 221.1
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