CID 499887

(2s,10r)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0<1,14>.0<2,11>.0<5,10>]icosan-17-one

Structural Information

Molecular Formula
C22H34O3
SMILES
C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@H]4C25CCC(=O)[C@H](C4)C5)(COC(O3)(C)C)C
InChI
InChI=1S/C22H34O3/c1-19(2)24-13-20(3)17-6-5-15-11-14-12-22(15,10-7-16(14)23)21(17,4)9-8-18(20)25-19/h14-15,17-18H,5-13H2,1-4H3/t14-,15+,17+,18-,20+,21+,22?/m1/s1
InChIKey
CGKMXJBHDOVPKC-RXSWRYJWSA-N
Compound name
(2S,5R,10R,11R,14S,16R)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.2508 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 181.6
[M+Na]+ 369.24002 187.0
[M-H]- 345.24352 186.5
[M+NH4]+ 364.28462 205.3
[M+K]+ 385.21396 183.7
[M+H-H2O]+ 329.24806 173.2
[M+HCOO]- 391.24900 185.0
[M+CH3COO]- 405.26465 190.0
[M+Na-2H]- 367.22547 184.4
[M]+ 346.25025 176.5
[M]- 346.25135 176.5
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.