CID 182704

Nigakihemiacetal-d

Structural Information

Molecular Formula
C24H36O8
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)OC(=O)C)C)C)OC
InChI
InChI=1S/C24H36O8/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/h8,11,13,15-19,21,26,28H,9-10H2,1-7H3/t11-,13+,15-,16-,17?,18+,19-,21-,22+,23-,24+/m1/s1
InChIKey
CZEONSLVJRHIIJ-WMVPGSNMSA-N
Compound name
[(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-11,14-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-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

1
Patents

452.24103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24831 201.3
[M+Na]+ 475.23025 207.5
[M-H]- 451.23375 203.2
[M+NH4]+ 470.27485 217.3
[M+K]+ 491.20419 207.5
[M+H-H2O]+ 435.23829 195.8
[M+HCOO]- 497.23923 204.1
[M+CH3COO]- 511.25488 236.1
[M+Na-2H]- 473.21570 202.6
[M]+ 452.24048 204.8
[M]- 452.24158 204.8
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

patents stripe