CID 155801656

Dtxsid101046707

Structural Information

Molecular Formula
C29H50N4O14S3
SMILES
CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCC[N+](=C(N)N)C/C=C(\C)/CCC=C(C)C)[N+](C)(C)C
InChI
InChI=1S/C29H48N4O14S3/c1-20(2)10-8-11-21(3)15-17-32(29(30)31)16-9-12-25(33(5,6)7)28(34)45-22(4)27(47-50(41,42)43)23-13-14-26(46-49(38,39)40)24(18-23)19-44-48(35,36)37/h10,13-15,18,22,25,27H,8-9,11-12,16-17,19H2,1-7H3,(H5-,30,31,35,36,37,38,39,40,41,42,43)/p+2/b21-15+
InChIKey
BHXZESJHQKTKGS-RCCKNPSSSA-P
Compound name
[5-[diaminomethylidene-[(2E)-3,7-dimethylocta-2,6-dienyl]azaniumyl]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.2486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.25588 235.7
[M+Na]+ 797.23782 238.1
[M-H]- 773.24132 249.1
[M+NH4]+ 792.28242 248.5
[M+K]+ 813.21176 235.6
[M+H-H2O]+ 757.24586 222.1
[M+HCOO]- 819.24680 234.0
[M+CH3COO]- 833.26245 265.7
[M+Na-2H]- 795.22327 256.6
[M]+ 774.24805 235.0
[M]- 774.24915 235.0
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.