CID 99713335

Ns00065540

Structural Information

Molecular Formula
C39H42N3O6S2
SMILES
CCN(CC1=CC=CC=C1S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC=CC=C5S(=O)(=O)O
InChI
InChI=1S/C39H41N3O6S2/c1-5-41(27-32-11-7-9-13-37(32)49(43,44)45)35-23-17-30(18-24-35)39(29-15-21-34(22-16-29)40(3)4)31-19-25-36(26-20-31)42(6-2)28-33-12-8-10-14-38(33)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
WMZVCHUUJIMMPH-UHFFFAOYSA-O
Compound name
[4-[bis[4-[ethyl-[(2-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.2515 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.258776 264.9
[M+Na]+ 735.240718 262.2
[M-H]- 711.244224 277.3
[M+NH4]+ 730.285323 260.2
[M+K]+ 751.214658 252.3
[M+H-H2O]+ 695.248760 254.0
[M+HCOO]- 757.249701 271.1
[M+CH3COO]- 771.265351 275.6
[M+Na-2H]- 733.226166 268.5
[M]+ 712.25095142 265.5
[M]- 712.25204858 265.5
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.