CID 87057559

Chebi:155855

Structural Information

Molecular Formula
C30H43NO5
SMILES
CC[C@H](C/C(=C/C(=C/C)/C)/C)[C@@H](C[C@@H]1C=C[C@H]2[C@H]([C@]1(C)C(=O)C3=C(C(=C)NC3=O)O)CCC[C@@H]2O)O
InChI
InChI=1S/C30H43NO5/c1-7-17(3)14-18(4)15-20(8-2)25(33)16-21-12-13-22-23(10-9-11-24(22)32)30(21,6)28(35)26-27(34)19(5)31-29(26)36/h7,12-14,20-25,32-34H,5,8-11,15-16H2,1-4,6H3,(H,31,36)/b17-7+,18-14+/t20-,21+,22+,23-,24+,25-,30-/m1/s1
InChIKey
WAHHOBXSQMNWES-RPKBUXNYSA-N
Compound name
3-[(1R,2R,4aS,5S,8aR)-2-[(2R,3R,5E,7E)-3-ethyl-2-hydroxy-5,7-dimethylnona-5,7-dienyl]-5-hydroxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-4-hydroxy-5-methylidenepyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.31412 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.32140 224.2
[M+Na]+ 520.30334 224.0
[M-H]- 496.30684 222.7
[M+NH4]+ 515.34794 231.6
[M+K]+ 536.27728 217.9
[M+H-H2O]+ 480.31138 219.0
[M+HCOO]- 542.31232 225.7
[M+CH3COO]- 556.32797 239.8
[M+Na-2H]- 518.28879 210.9
[M]+ 497.31357 217.8
[M]- 497.31467 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.