CID 171990346

Okeaniamide b

Structural Information

Molecular Formula
C32H54N2O5
SMILES
CCCCCC/C=C/C/C(=C/[C@@H](C/C=C/CCC(=O)N(C)[C@@H](COC)C(=O)N1CCC[C@H]1C(=O)CC)OC)/C
InChI
InChI=1S/C32H54N2O5/c1-7-9-10-11-12-13-15-19-26(3)24-27(39-6)20-16-14-17-22-31(36)33(4)29(25-38-5)32(37)34-23-18-21-28(34)30(35)8-2/h13-16,24,27-29H,7-12,17-23,25H2,1-6H3/b15-13+,16-14+,26-24+/t27-,28+,29+/m1/s1
InChIKey
KNWBDVWURDAJCG-VSIWSTNDSA-N
Compound name
(4E,7R,8E,11E)-7-methoxy-N-[(2S)-3-methoxy-1-oxo-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-2-yl]-N,9-dimethyloctadeca-4,8,11-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.40326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.41054 240.1
[M+Na]+ 569.39248 256.8
[M-H]- 545.39598 241.6
[M+NH4]+ 564.43708 255.0
[M+K]+ 585.36642 252.2
[M+H-H2O]+ 529.40052 237.8
[M+HCOO]- 591.40146 243.8
[M+CH3COO]- 605.41711 258.4
[M+Na-2H]- 567.37793 231.5
[M]+ 546.40271 240.5
[M]- 546.40381 240.5
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.