CID 101607985

35586-40-4

Structural Information

Molecular Formula
C44H47N4O8S4
SMILES
CCOC(=O)N1CCN(CC1)C2=C(CCC2=CC=C3N(C4=CC5=CC=CC=C5C=C4S3)CCCS(=O)(=O)O)C=CC6=[N+](C7=CC8=CC=CC=C8C=C7S6)CCCS(=O)(=O)O
InChI
InChI=1S/C44H46N4O8S4/c1-2-56-44(49)46-23-21-45(22-24-46)43-31(15-17-41-47(19-7-25-59(50,51)52)37-27-33-9-3-5-11-35(33)29-39(37)57-41)13-14-32(43)16-18-42-48(20-8-26-60(53,54)55)38-28-34-10-4-6-12-36(34)30-40(38)58-42/h3-6,9-12,15-18,27-30H,2,7-8,13-14,19-26H2,1H3,(H-,50,51,52,53,54,55)/p+1
InChIKey
CDAHPXOASMNROE-UHFFFAOYSA-O
Compound name
3-[2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-3-[2-[3-(3-sulfopropyl)benzo[f][1,3]benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.22766 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.23494 284.5
[M+Na]+ 910.21688 285.4
[M-H]- 886.22038 288.8
[M+NH4]+ 905.26148 279.4
[M+K]+ 926.19082 275.0
[M+H-H2O]+ 870.22492 286.2
[M+HCOO]- 932.22586 273.4
[M+CH3COO]- 946.24151 280.0
[M+Na-2H]- 908.20233 291.2
[M]+ 887.22711 288.2
[M]- 887.22821 288.2
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.