CID 9895924

146368-11-8

Structural Information

Molecular Formula
C33H41N2O8S2
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C
InChI
InChI=1S/C33H40N2O8S2/c1-6-34-27-18-16-23(44(38,39)40)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(41,42)43)17-19-28(26)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41,42,43)/p+1
InChIKey
HPICMEGAGMPYID-UHFFFAOYSA-O
Compound name
6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

939
References

269
Patents

657.2304 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.23768 249.5
[M+Na]+ 680.21962 256.5
[M+NH4]+ 675.26422 252.9
[M+K]+ 696.19356 250.3
[M-H]- 656.22312 246.9
[M+Na-2H]- 678.20507 251.4
[M]+ 657.22985 250.8
[M]- 657.23095 250.8
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