CID 407703

N-ethyl-n-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci

Structural Information

Molecular Formula
C37H37N2O10S3
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC(=C(C=C5)O)S(=O)(=O)O
InChI
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1
InChIKey
MNEJSIQJOSRAAA-UHFFFAOYSA-O
Compound name
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

765.161 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.168276 263.0
[M+Na]+ 788.150218 258.8
[M-H]- 764.153724 270.0
[M+NH4]+ 783.194823 254.1
[M+K]+ 804.124158 248.9
[M+H-H2O]+ 748.158260 253.8
[M+HCOO]- 810.159201 260.5
[M+CH3COO]- 824.174851 270.6
[M+Na-2H]- 786.135666 273.1
[M]+ 765.16045142 261.8
[M]- 765.16154858 261.8
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