CID 163112042

(1s,2s,4s,8s,9s,12s,13r,18s)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14-dien-16-one

Structural Information

Molecular Formula
C27H40O2
SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(C=CC(=O)C5)C)C)CCC(C)C
InChI
InChI=1S/C27H40O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h10,12,16,18,20-22,24-25H,6-9,11,13-15H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
InChIKey
OTXVCICHLJESRP-LVXDJYSUSA-N
Compound name
(1S,2S,4S,8S,9S,12S,13R,18S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.30283 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31011 203.4
[M+Na]+ 419.29205 208.4
[M-H]- 395.29555 208.9
[M+NH4]+ 414.33665 224.9
[M+K]+ 435.26599 202.1
[M+H-H2O]+ 379.30009 197.3
[M+HCOO]- 441.30103 210.0
[M+CH3COO]- 455.31668 211.1
[M+Na-2H]- 417.27750 198.0
[M]+ 396.30228 200.1
[M]- 396.30338 200.1
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.