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 212.3
[M+Na]+ 836.17477 228.8
[M-H]- 812.17827 214.2
[M+NH4]+ 831.21937 219.3
[M+K]+ 852.14871 213.7
[M+H-H2O]+ 796.18281 278.2
[M+HCOO]- 858.18375 221.5
[M+CH3COO]- 872.19940 263.9
[M+Na-2H]- 834.16022 223.5
[M]+ 813.18500 245.7
[M]- 813.18610 245.7
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

No patent data available for this compound.