CID 16088102

162093-39-2

Structural Information

Molecular Formula
C38H48ClN2O12S4
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)Cl)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C38H47ClN2O12S4/c1-37(2)30-24-28(56(48,49)50)14-16-32(30)40(20-5-7-22-54(42,43)44)34(37)18-12-26-10-9-11-27(36(26)39)13-19-35-38(3,4)31-25-29(57(51,52)53)15-17-33(31)41(35)21-6-8-23-55(45,46)47/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKey
KMJHNUCOBJKNCU-UHFFFAOYSA-O
Compound name
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

887.17786 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.18514 237.8
[M+Na]+ 910.16708 243.9
[M+NH4]+ 905.21168 240.5
[M+K]+ 926.14102 243.8
[M-H]- 886.17058 234.9
[M+Na-2H]- 908.15253 255.3
[M]+ 887.17731 238.7
[M]- 887.17841 238.7
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