CID 57772443

1449471-67-3

Structural Information

Molecular Formula
C46H62N6O6S2
SMILES
C1=CC(=CC=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=C4)N(CCO)CCO)N(CCO)CCO
InChI
InChI=1S/C46H60N6O6S2/c53-33-29-51(30-34-54)43-13-9-39(10-14-43)5-7-41-17-25-49(26-18-41)23-1-3-45(57)47-21-37-59-60-38-22-48-46(58)4-2-24-50-27-19-42(20-28-50)8-6-40-11-15-44(16-12-40)52(31-35-55)32-36-56/h5-20,25-28,53-56H,1-4,21-24,29-38H2/p+2
InChIKey
GURMYRHFRMLPHV-UHFFFAOYSA-P
Compound name
4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

858.41724 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.42452 283.8
[M+Na]+ 881.40646 273.0
[M-H]- 857.40996 285.2
[M+NH4]+ 876.45106 269.0
[M+K]+ 897.38040 253.7
[M+H-H2O]+ 841.41450 273.8
[M+HCOO]- 903.41544 285.0
[M+CH3COO]- 917.43109 289.8
[M+Na-2H]- 879.39191 286.6
[M]+ 858.41669 285.0
[M]- 858.41779 285.0
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

patents stripe