CID 441803

Nigakihemiacetal a

Structural Information

Molecular Formula
C22H34O7
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(O3)O)(C)O)OC)O)C)C)OC
InChI
InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1
InChIKey
POGHHDUAPIJTLG-XWNOXRIFSA-N
Compound name
(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-11,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

410.23044 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23772 194.1
[M+Na]+ 433.21966 201.1
[M-H]- 409.22316 195.1
[M+NH4]+ 428.26426 211.3
[M+K]+ 449.19360 199.6
[M+H-H2O]+ 393.22770 188.6
[M+HCOO]- 455.22864 196.7
[M+CH3COO]- 469.24429 226.2
[M+Na-2H]- 431.20511 196.2
[M]+ 410.22989 195.1
[M]- 410.23099 195.1
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.