CID 20325689

6371-85-3

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 263.5
[M+Na]+ 772.15536 260.1
[M-H]- 748.15886 271.7
[M+NH4]+ 767.19996 255.9
[M+K]+ 788.12930 249.4
[M+H-H2O]+ 732.16340 254.0
[M+HCOO]- 794.16434 262.3
[M+CH3COO]- 808.17999 268.7
[M+Na-2H]- 770.14081 273.0
[M]+ 749.16559 262.2
[M]- 749.16669 262.2
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