CID 171990432

Okeaniamide a

Structural Information

Molecular Formula
C31H54N2O5
SMILES
CCCCCCCCC/C(=C/[C@@H](C/C=C/CCC(=O)N(C)[C@@H](COC)C(=O)N1CCC[C@H]1C(=O)C)OC)/C
InChI
InChI=1S/C31H54N2O5/c1-7-8-9-10-11-12-14-18-25(2)23-27(38-6)19-15-13-16-21-30(35)32(4)29(24-37-5)31(36)33-22-17-20-28(33)26(3)34/h13,15,23,27-29H,7-12,14,16-22,24H2,1-6H3/b15-13+,25-23+/t27-,28+,29+/m1/s1
InChIKey
TYSPQHHLDQTFJO-DPWAVPEOSA-N
Compound name
(4E,7R,8E)-N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]-7-methoxy-N,9-dimethyloctadeca-4,8-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.40326 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.41054 238.4
[M+Na]+ 557.39248 254.6
[M-H]- 533.39598 239.4
[M+NH4]+ 552.43708 252.9
[M+K]+ 573.36642 250.1
[M+H-H2O]+ 517.40052 234.9
[M+HCOO]- 579.40146 241.6
[M+CH3COO]- 593.41711 256.9
[M+Na-2H]- 555.37793 229.7
[M]+ 534.40271 239.0
[M]- 534.40381 239.0
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.