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

945
References

270
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 253.7
[M+Na]+ 680.21962 258.2
[M-H]- 656.22312 254.4
[M+NH4]+ 675.26422 259.2
[M+K]+ 696.19356 246.2
[M+H-H2O]+ 640.22766 253.4
[M+HCOO]- 702.22860 252.2
[M+CH3COO]- 716.24425 250.3
[M+Na-2H]- 678.20507 257.5
[M]+ 657.22985 262.3
[M]- 657.23095 262.3
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