CID 139590546

6,8-di-o-acetylmalyngamide 2

Structural Information

Molecular Formula
C29H46ClNO8
SMILES
CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@H]1C(=O)[C@H](C[C@@H]([C@@]1(C)O)OC(=O)C)OC(=O)C)OC
InChI
InChI=1S/C29H46ClNO8/c1-6-7-8-9-11-14-23(37-5)15-12-10-13-16-26(34)31-19-22(18-30)27-28(35)24(38-20(2)32)17-25(29(27,4)36)39-21(3)33/h10,12,18,23-25,27,36H,6-9,11,13-17,19H2,1-5H3,(H,31,34)/b12-10+,22-18-/t23-,24-,25-,27-,29+/m0/s1
InChIKey
VCYLDGFZBOWHOI-XZALHDRTSA-N
Compound name
[(1S,3R,4S,5S)-5-acetyloxy-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-4-hydroxy-4-methyl-2-oxocyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.2912 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.29848 238.3
[M+Na]+ 594.28042 248.2
[M-H]- 570.28392 241.4
[M+NH4]+ 589.32502 248.3
[M+K]+ 610.25436 244.7
[M+H-H2O]+ 554.28846 227.7
[M+HCOO]- 616.28940 245.6
[M+CH3COO]- 630.30505 255.1
[M+Na-2H]- 592.26587 227.6
[M]+ 571.29065 237.6
[M]- 571.29175 237.6
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.