CID 58528040

400051-84-5

Structural Information

Molecular Formula
C39H48N3O7S
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)CCCCCC(=O)ON5C(=O)CCC5=O)C
InChI
InChI=1S/C39H47N3O7S/c1-38(2)29-17-10-12-19-31(29)40(26-14-6-9-23-37(45)49-42-35(43)24-25-36(42)44)33(38)21-7-5-8-22-34-39(3,4)30-18-11-13-20-32(30)41(34)27-15-16-28-50(46,47)48/h5,7-8,10-13,17-22H,6,9,14-16,23-28H2,1-4H3/p+1
InChIKey
BMICCHYLJBUIFT-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

702.3213 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.32858 273.8
[M+Na]+ 725.31052 277.1
[M-H]- 701.31402 279.7
[M+NH4]+ 720.35512 278.9
[M+K]+ 741.28446 265.0
[M+H-H2O]+ 685.31856 270.3
[M+HCOO]- 747.31950 277.9
[M+CH3COO]- 761.33515 263.6
[M+Na-2H]- 723.29597 268.9
[M]+ 702.32075 281.7
[M]- 702.32185 281.7
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