CID 146682331

Mga-771

Structural Information

Molecular Formula
C29H50N5O13S3
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)C(=N)N)[N+](C)(C)C
InChI
InChI=1S/C29H49N5O13S3/c1-20(2)10-8-11-21(3)15-17-33(29(30)31)16-9-12-25(34(5,6)7)28(35)32-22(4)27(47-50(42,43)44)23-13-14-26(46-49(39,40)41)24(18-23)19-45-48(36,37)38/h10,13-15,18,22,25,27H,8-9,11-12,16-17,19H2,1-7H3,(H6-,30,31,32,35,36,37,38,39,40,41,42,43,44)/p+1/b21-15-
InChIKey
HGOPAKLYVWSKPQ-QNGOZBTKSA-O
Compound name
[5-[carbamimidoyl-[(2Z)-3,7-dimethylocta-2,6-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

772.2567 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.26398 227.0
[M+Na]+ 795.24592 235.7
[M-H]- 771.24942 231.7
[M+NH4]+ 790.29052 240.6
[M+K]+ 811.21986 223.7
[M+H-H2O]+ 755.25396 213.6
[M+HCOO]- 817.25490 223.0
[M+CH3COO]- 831.27055 278.7
[M+Na-2H]- 793.23137 261.9
[M]+ 772.25615 274.5
[M]- 772.25725 274.5
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.