CID 156008954

Niosh/rb5880000

Structural Information

Molecular Formula
C20H26O4
SMILES
CC(=O)OC1CC[C@@H]2[C@@]1(CC[C@H]3C2C[C@]45[C@@]3(C=CC(=O)[C@H]4O5)C)C
InChI
InChI=1S/C20H26O4/c1-11(21)23-16-5-4-13-12-10-20-17(24-20)15(22)7-9-19(20,3)14(12)6-8-18(13,16)2/h7,9,12-14,16-17H,4-6,8,10H2,1-3H3/t12?,13-,14-,16?,17+,18-,19+,20+/m0/s1
InChIKey
PYURIAXXJOQOIS-AXZZJGHFSA-N
Compound name
[(1S,2R,6S,8S,11S,15S)-2,15-dimethyl-5-oxo-7-oxapentacyclo[8.7.0.02,8.06,8.011,15]heptadec-3-en-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1831 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 179.4
[M+Na]+ 353.17232 189.8
[M+NH4]+ 348.21692 193.1
[M+K]+ 369.14626 183.4
[M-H]- 329.17582 189.7
[M+Na-2H]- 351.15777 184.2
[M]+ 330.18255 185.4
[M]- 330.18365 185.4
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.