CID 105712

Einecs 267-249-7

Structural Information

Molecular Formula
C39H42N3O6S2
SMILES
CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)O)C=C4)S(=O)(=O)O
InChI
InChI=1S/C39H41N3O6S2/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45/h7-26,40H,4-6,27-28H2,1-3H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
SLSDLUYNSGMLSA-UHFFFAOYSA-O
Compound name
ethyl-[4-[[4-[ethyl-[[4-[4-(ethylamino)phenyl]-3-sulfophenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
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 266.8
[M+Na]+ 735.240718 265.2
[M-H]- 711.244224 278.2
[M+NH4]+ 730.285323 261.9
[M+K]+ 751.214658 253.1
[M+H-H2O]+ 695.248760 255.7
[M+HCOO]- 757.249701 273.5
[M+CH3COO]- 771.265351 273.8
[M+Na-2H]- 733.226166 270.9
[M]+ 712.25095142 267.0
[M]- 712.25204858 267.0
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.