CID 53740100

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

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@@H]1[C@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5[C@@]4(CCCC5)C)C)CCC(C)C
InChI
InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23-,24+,25+,26+,27+/m1/s1
InChIKey
CTYOUOHIEXEYAW-MEVSNGMESA-N
Compound name
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

227
Patents

386.35486 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 204.9
[M+Na]+ 409.34408 206.9
[M-H]- 385.34758 209.0
[M+NH4]+ 404.38868 226.4
[M+K]+ 425.31802 200.6
[M+H-H2O]+ 369.35212 198.3
[M+HCOO]- 431.35306 208.2
[M+CH3COO]- 445.36871 211.1
[M+Na-2H]- 407.32953 197.5
[M]+ 386.35431 197.3
[M]- 386.35541 197.3
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.