CID 139590548

N-demethyl-isomalyngamide i

Structural Information

Molecular Formula
C25H40ClNO5
SMILES
CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C\Cl)/[C@@]12[C@@H](O1)C[C@H]([C@H](C2=O)C)O)OC
InChI
InChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29)/b10-8+,19-16+/t18-,20+,21-,22+,25+/m1/s1
InChIKey
YWLFVPLREWALDU-YTCQMKKZSA-N
Compound name
(E,7S)-N-[(E)-3-chloro-2-[(1S,3R,4R,6S)-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2595 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.26678 211.5
[M+Na]+ 492.24872 215.2
[M-H]- 468.25222 213.6
[M+NH4]+ 487.29332 217.2
[M+K]+ 508.22266 209.5
[M+H-H2O]+ 452.25676 206.6
[M+HCOO]- 514.25770 219.1
[M+CH3COO]- 528.27335 238.0
[M+Na-2H]- 490.23417 207.9
[M]+ 469.25895 221.0
[M]- 469.26005 221.0
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.