CID 467797

Nigakilactone h

Structural Information

Molecular Formula
C22H32O8
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@@]4(CC(=O)O3)O)(C)O)OC)O)C)C)OC
InChI
InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1
InChIKey
WTMHOKZZJFYIGE-FCESQLEQSA-N
Compound name
(1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.20972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 192.1
[M+Na]+ 447.19894 200.3
[M-H]- 423.20244 193.4
[M+NH4]+ 442.24354 210.5
[M+K]+ 463.17288 199.5
[M+H-H2O]+ 407.20698 187.2
[M+HCOO]- 469.20792 195.0
[M+CH3COO]- 483.22357 227.9
[M+Na-2H]- 445.18439 196.5
[M]+ 424.20917 194.8
[M]- 424.21027 194.8
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.