CID 5490833

Einecs 263-683-6

Structural Information

Molecular Formula
C53H48N3O4S2
SMILES
COC(=O)CCCN\1C2=CC3=CC=CC=C3C=C2S/C1=C/C=C/4\CCC(=C4N(C5=CC=CC=C5)C6=CC=CC=C6)/C=C/C7=[N+](C8=CC9=CC=CC=C9C=C8S7)CCCC(=O)OC
InChI
InChI=1S/C53H48N3O4S2/c1-59-51(57)23-13-31-54-45-33-39-15-9-11-17-41(39)35-47(45)61-49(54)29-27-37-25-26-38(53(37)56(43-19-5-3-6-20-43)44-21-7-4-8-22-44)28-30-50-55(32-14-24-52(58)60-2)46-34-40-16-10-12-18-42(40)36-48(46)62-50/h3-12,15-22,27-30,33-36H,13-14,23-26,31-32H2,1-2H3/q+1
InChIKey
RYGBVWOJHKGZKN-UHFFFAOYSA-N
Compound name
methyl 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(4-methoxy-4-oxobutyl)benzo[f][1,3]benzothiazol-3-ium-2-yl]ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]benzo[f][1,3]benzothiazol-3-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

854.30865 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.31593 301.1
[M+Na]+ 877.29787 302.0
[M-H]- 853.30137 316.2
[M+NH4]+ 872.34247 299.3
[M+K]+ 893.27181 290.2
[M+H-H2O]+ 837.30591 293.8
[M+HCOO]- 899.30685 305.2
[M+CH3COO]- 913.32250 300.9
[M+Na-2H]- 875.28332 294.7
[M]+ 854.30810 308.2
[M]- 854.30920 308.2
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.