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 273.8
[M+Na]+ 750.25342 277.8
[M-H]- 726.25692 278.1
[M+NH4]+ 745.29802 278.2
[M+K]+ 766.22736 263.9
[M+H-H2O]+ 710.26146 271.5
[M+HCOO]- 772.26240 267.5
[M+CH3COO]- 786.27805 261.9
[M+Na-2H]- 748.23887 274.7
[M]+ 727.26365 281.2
[M]- 727.26475 281.2
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

patents stripe