CID 139590547

6-o-acetylmalyngamide 2

Structural Information

Molecular Formula
C27H44ClNO7
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)O)OC(=O)C)OC
InChI
InChI=1S/C27H44ClNO7/c1-5-6-7-8-10-13-21(35-4)14-11-9-12-15-24(32)29-18-20(17-28)25-26(33)22(36-19(2)30)16-23(31)27(25,3)34/h9,11,17,21-23,25,31,34H,5-8,10,12-16,18H2,1-4H3,(H,29,32)/b11-9+,20-17-/t21-,22-,23-,25-,27+/m0/s1
InChIKey
YOGYBVYVKDQUPM-SPVVEVPUSA-N
Compound name
[(1S,3R,4S,5S)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-4,5-dihydroxy-4-methyl-2-oxocyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.28064 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28792 225.0
[M+Na]+ 552.26986 225.5
[M-H]- 528.27336 223.3
[M+NH4]+ 547.31446 234.9
[M+K]+ 568.24380 220.8
[M+H-H2O]+ 512.27790 220.4
[M+HCOO]- 574.27884 237.7
[M+CH3COO]- 588.29449 245.7
[M+Na-2H]- 550.25531 216.0
[M]+ 529.28009 230.9
[M]- 529.28119 230.9
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.