CID 146682332

Mga-787

Structural Information

Molecular Formula
C29H50N5O14S3
SMILES
CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C(CCCN(C/C=C(/C)\CCC(C(=C)C)O)C(=N)N)[N+](C)(C)C
InChI
InChI=1S/C29H49N5O14S3/c1-19(2)25(35)12-10-20(3)14-16-33(29(30)31)15-8-9-24(34(5,6)7)28(36)32-21(4)27(48-51(43,44)45)22-11-13-26(47-50(40,41)42)23(17-22)18-46-49(37,38)39/h11,13-14,17,21,24-25,27,35H,1,8-10,12,15-16,18H2,2-7H3,(H6-,30,31,32,36,37,38,39,40,41,42,43,44,45)/p+1/b20-14-
InChIKey
UWTXKITXALYADV-ZHZULCJRSA-O
Compound name
[5-[carbamimidoyl-[(2Z)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]amino]-1-oxo-1-[[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]amino]pentan-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.25165 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.25893 226.6
[M+Na]+ 811.24087 234.5
[M-H]- 787.24437 231.9
[M+NH4]+ 806.28547 232.9
[M+K]+ 827.21481 223.0
[M+H-H2O]+ 771.24891 213.0
[M+HCOO]- 833.24985 234.6
[M+CH3COO]- 847.26550 280.3
[M+Na-2H]- 809.22632 262.5
[M]+ 788.25110 274.3
[M]- 788.25220 274.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.