CID 44145678

Einecs 246-851-3

Structural Information

Molecular Formula
C37H42N4O6S2
SMILES
CC[N+]1(C=C[N+](=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(CC4=CC(=CC=C4)S(=O)(=O)O)CC5=CC(=CC=C5)S(=O)(=O)O)C=C1)CC
InChI
InChI=1S/C37H40N4O6S2/c1-5-41(6-2)23-21-39(22-24-41)37(31-13-17-33(18-14-31)38(3)4)32-15-19-34(20-16-32)40(27-29-9-7-11-35(25-29)48(42,43)44)28-30-10-8-12-36(26-30)49(45,46)47/h7-26H,5-6,27-28H2,1-4H3/p+2
InChIKey
ZSGFDSIAGRPBLU-UHFFFAOYSA-P
Compound name
3-[[4-[(4,4-diethylpyrazine-1,4-diium-1-ylidene)-[4-(dimethylamino)phenyl]methyl]-N-[(3-sulfophenyl)methyl]anilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.2546 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.26188 258.4
[M+Na]+ 725.24382 257.0
[M-H]- 701.24732 267.9
[M+NH4]+ 720.28842 253.1
[M+K]+ 741.21776 240.8
[M+H-H2O]+ 685.25186 249.9
[M+HCOO]- 747.25280 260.7
[M+CH3COO]- 761.26845 260.2
[M+Na-2H]- 723.22927 267.0
[M]+ 702.25405 257.4
[M]- 702.25515 257.4
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.