CID 117927899

1450801-55-4

Structural Information

Molecular Formula
C44H56N4O8S2
SMILES
COC1=CC(=C(C=C1/C=C/C2=CC=[N+](C=C2)CCCC(=O)NCCSSCCNC(=O)CCC[N+]3=CC=C(C=C3)/C=C/C4=CC(=C(C=C4OC)OC)OC)OC)OC
InChI
InChI=1S/C44H54N4O8S2/c1-51-37-31-41(55-5)39(53-3)29-35(37)13-11-33-15-23-47(24-16-33)21-7-9-43(49)45-19-27-57-58-28-20-46-44(50)10-8-22-48-25-17-34(18-26-48)12-14-36-30-40(54-4)42(56-6)32-38(36)52-2/h11-18,23-26,29-32H,7-10,19-22,27-28H2,1-6H3/p+2/b13-11+,14-12+
InChIKey
DQHFTCXSFIFGMX-PHEQNACWSA-P
Compound name
4-[4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

832.35394 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.36122 298.5
[M+Na]+ 855.34316 293.7
[M-H]- 831.34666 304.2
[M+NH4]+ 850.38776 286.9
[M+K]+ 871.31710 275.7
[M+H-H2O]+ 815.35120 287.2
[M+HCOO]- 877.35214 302.4
[M+CH3COO]- 891.36779 286.6
[M+Na-2H]- 853.32861 297.5
[M]+ 832.35339 308.0
[M]- 832.35449 308.0
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.