CID 100952024

111203-72-6

Structural Information

Molecular Formula
C35H45N2O12S4
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC=CC=CC=C3C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C35H44N2O12S4/c1-34(2)28-24-26(52(44,45)46)16-18-30(28)36(20-10-12-22-50(38,39)40)32(34)14-8-6-5-7-9-15-33-35(3,4)29-25-27(53(47,48)49)17-19-31(29)37(33)21-11-13-23-51(41,42)43/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48,49)/p+1
InChIKey
OPXPLXGFFFMMJH-UHFFFAOYSA-O
Compound name
2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.18555 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.19283 242.5
[M+Na]+ 836.17477 248.5
[M+NH4]+ 831.21937 244.9
[M+K]+ 852.14871 246.7
[M-H]- 812.17827 239.0
[M+Na-2H]- 834.16022 258.0
[M]+ 813.18500 243.1
[M]- 813.18610 243.1
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.