CID 408284

C.i. acid blue 75

Structural Information

Molecular Formula
C37H38N3O6S2
SMILES
CN(C)C1=CC(=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(CC4=CC=CC=C4)CC5=CC(=CC=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H37N3O6S2/c1-38(2)31-17-13-29(14-18-31)37(35-22-21-33(39(3)4)24-36(35)48(44,45)46)30-15-19-32(20-16-30)40(25-27-9-6-5-7-10-27)26-28-11-8-12-34(23-28)47(41,42)43/h5-24H,25-26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1
InChIKey
PCDMOSXRPCKDLJ-UHFFFAOYSA-O
Compound name
[4-[[4-[benzyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(dimethylamino)-2-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

684.2202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.22748 243.4
[M+Na]+ 707.20942 255.6
[M+NH4]+ 702.25402 247.6
[M+K]+ 723.18336 247.9
[M-H]- 683.21292 253.2
[M+Na-2H]- 705.19487 256.6
[M]+ 684.21965 249.0
[M]- 684.22075 249.0
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