CID 10259348

115970-66-6

Structural Information

Molecular Formula
C38H48ClN2O6S2
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CCC3)Cl)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C38H47ClN2O6S2/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
HDEMJFRQENFOCB-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

145
Patents

727.2642 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.27148 265.6
[M+Na]+ 750.25342 275.2
[M+NH4]+ 745.29802 271.2
[M+K]+ 766.22736 265.1
[M-H]- 726.25692 267.0
[M+Na-2H]- 748.23887 270.1
[M]+ 727.26365 268.9
[M]- 727.26475 268.9
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