CID 171119625

Clavirolide i

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=C2CC[C@@]3([C@@H]2[C@@H](C[C@@]4([C@H](O4)CCC(=C)CC3)C)OC1=O)C
InChI
InChI=1S/C20H28O3/c1-12-5-6-16-20(4,23-16)11-15-17-14(13(2)18(21)22-15)8-10-19(17,3)9-7-12/h15-17H,1,5-11H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1
InChIKey
XCYXHJGOKOCTHQ-HPUSYDDDSA-N
Compound name
(1R,3R,5R,11R,18S)-3,11,15-trimethyl-8-methylidene-4,17-dioxatetracyclo[9.6.1.03,5.014,18]octadec-14-en-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 170.1
[M+Na]+ 339.19308 178.8
[M-H]- 315.19658 174.6
[M+NH4]+ 334.23768 183.9
[M+K]+ 355.16702 178.6
[M+H-H2O]+ 299.20112 169.3
[M+HCOO]- 361.20206 179.0
[M+CH3COO]- 375.21771 179.9
[M+Na-2H]- 337.17853 172.3
[M]+ 316.20331 170.3
[M]- 316.20441 170.3
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.