CID 467798

Nigakilactone e

Structural Information

Molecular Formula
C24H34O8
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC)OC(=O)C)C)C)OC
InChI
InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1
InChIKey
ISYHXQAQWVPQKA-SNPVAWBPSA-N
Compound name
[(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.22537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23265 198.1
[M+Na]+ 473.21459 204.9
[M-H]- 449.21809 201.3
[M+NH4]+ 468.25919 214.7
[M+K]+ 489.18853 205.0
[M+H-H2O]+ 433.22263 192.2
[M+HCOO]- 495.22357 202.6
[M+CH3COO]- 509.23922 237.4
[M+Na-2H]- 471.20004 199.8
[M]+ 450.22482 202.5
[M]- 450.22592 202.5
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.