CID 20325689

D&c blue no. 4

Structural Information

Molecular Formula
C37H37N2O9S3
SMILES
CCN(CC1=CC=C(C=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=C(C=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O
InChI
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-21-33(22-10-27)49(40,41)42)31-17-13-29(14-18-31)37(35-7-5-6-8-36(35)51(46,47)48)30-15-19-32(20-16-30)39(4-2)26-28-11-23-34(24-12-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1
InChIKey
JSFPPGJIBADQTG-UHFFFAOYSA-O
Compound name
ethyl-[4-[[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(4-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2142
Patents

749.16614 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.17342 244.5
[M+Na]+ 772.15536 254.1
[M+NH4]+ 767.19996 246.5
[M+K]+ 788.12930 247.4
[M-H]- 748.15886 250.7
[M+Na-2H]- 770.14081 256.2
[M]+ 749.16559 248.9
[M]- 749.16669 248.9
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