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

12
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 211.5
[M+Na]+ 910.16708 229.0
[M-H]- 886.17058 214.3
[M+NH4]+ 905.21168 219.1
[M+K]+ 926.14102 213.5
[M+H-H2O]+ 870.17512 202.2
[M+HCOO]- 932.17606 221.4
[M+CH3COO]- 946.19171 275.4
[M+Na-2H]- 908.15253 225.5
[M]+ 887.17731 247.3
[M]- 887.17841 247.3
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