CID 91395

25317-10-6

Structural Information

Molecular Formula
C27H27N2O7S2
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)/p+1
InChIKey
QEFJYMFUMVHTBR-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-(2-hydroxy-3,6-disulfonaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

48
References

6160
Patents

555.126 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.13328 215.0
[M+Na]+ 578.11522 226.1
[M+NH4]+ 573.15982 219.4
[M+K]+ 594.08916 220.7
[M-H]- 554.11872 219.6
[M+Na-2H]- 576.10067 222.7
[M]+ 555.12545 218.9
[M]- 555.12655 218.9
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