CID 99712021

Ns00063607

Structural Information

Molecular Formula
C37H37N2O6S2
SMILES
CCN(CC1=CC=CC=C1S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4S(=O)(=O)O)C=C3)C5=CC=CC=C5
InChI
InChI=1S/C37H36N2O6S2/c1-3-38(26-31-14-8-10-16-35(31)46(40,41)42)33-22-18-29(19-23-33)37(28-12-6-5-7-13-28)30-20-24-34(25-21-30)39(4-2)27-32-15-9-11-17-36(32)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
PGIREONJEJCORF-UHFFFAOYSA-O
Compound name
ethyl-[4-[[4-[ethyl-[(2-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-[(2-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.2093 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.216576 257.0
[M+Na]+ 692.198518 255.7
[M-H]- 668.202024 268.7
[M+NH4]+ 687.243123 253.8
[M+K]+ 708.172458 244.2
[M+H-H2O]+ 652.206560 246.7
[M+HCOO]- 714.207501 262.8
[M+CH3COO]- 728.223151 261.5
[M+Na-2H]- 690.183966 260.9
[M]+ 669.20875142 256.2
[M]- 669.20984858 256.2
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

No patent data available for this compound.