CID 499883

(2s,8r)-2,8-dimethyl-6-oxapentacyclo[12.3.1.0<1,12>.0<2,9>.0<5,8>]octadecan-15-one

Structural Information

Molecular Formula
C19H28O2
SMILES
C[C@]12CCC3[C@]([C@@H]1CC[C@@H]4C25CCC(=O)[C@H](C4)C5)(CO3)C
InChI
InChI=1S/C19H28O2/c1-17-11-21-16(17)6-7-18(2)15(17)4-3-13-9-12-10-19(13,18)8-5-14(12)20/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15+,16?,17+,18+,19?/m1/s1
InChIKey
UDUXSKSCWFBJFL-XJZFRUIHSA-N
Compound name
(2S,8R,9R,12S,14R)-2,8-dimethyl-6-oxapentacyclo[12.3.1.01,12.02,9.05,8]octadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.20892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 167.5
[M+Na]+ 311.19814 172.2
[M-H]- 287.20164 172.7
[M+NH4]+ 306.24274 186.8
[M+K]+ 327.17208 170.5
[M+H-H2O]+ 271.20618 157.4
[M+HCOO]- 333.20712 174.7
[M+CH3COO]- 347.22277 176.9
[M+Na-2H]- 309.18359 171.0
[M]+ 288.20837 171.1
[M]- 288.20947 171.1
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.