CID 146683885

Malyngamide 538

Structural Information

Molecular Formula
C28H43ClN2O6
SMILES
CCCCCCCC(C/C=C/CCC(=O)N(C)C/C(=C\Cl)/C/C(=C\C(=O)N1CC(=CC1=O)OC)/OC)O
InChI
InChI=1S/C28H43ClN2O6/c1-5-6-7-8-10-13-23(32)14-11-9-12-15-26(33)30(2)20-22(19-29)16-24(36-3)17-27(34)31-21-25(37-4)18-28(31)35/h9,11,17-19,23,32H,5-8,10,12-16,20-21H2,1-4H3/b11-9+,22-19-,24-17+
InChIKey
YJGBARQRQUFWTE-XLDHAGBESA-N
Compound name
(E)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-hydroxy-N-methyltetradec-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.28094 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.28822 235.7
[M+Na]+ 561.27016 235.5
[M-H]- 537.27366 233.2
[M+NH4]+ 556.31476 243.2
[M+K]+ 577.24410 230.8
[M+H-H2O]+ 521.27820 228.0
[M+HCOO]- 583.27914 236.6
[M+CH3COO]- 597.29479 250.1
[M+Na-2H]- 559.25561 223.8
[M]+ 538.28039 244.7
[M]- 538.28149 244.7
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.