CID 11970506

120724-84-7

Structural Information

Molecular Formula
C31H41N2O6S2
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C31H40N2O6S2/c1-30(2)24-14-5-7-16-26(24)32(20-9-11-22-40(34,35)36)28(30)18-13-19-29-31(3,4)25-15-6-8-17-27(25)33(29)21-10-12-23-41(37,38)39/h5-8,13-19H,9-12,20-23H2,1-4H3,(H-,34,35,36,37,38,39)/p+1
InChIKey
ZXICIFDEGMIMJY-UHFFFAOYSA-O
Compound name
4-[2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

601.2406 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.24788 245.5
[M+Na]+ 624.22982 251.5
[M-H]- 600.23332 247.6
[M+NH4]+ 619.27442 254.4
[M+K]+ 640.20376 238.8
[M+H-H2O]+ 584.23786 243.9
[M+HCOO]- 646.23880 246.9
[M+CH3COO]- 660.25445 241.3
[M+Na-2H]- 622.21527 249.7
[M]+ 601.24005 253.7
[M]- 601.24115 253.7
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