CID 4483037

7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol

Structural Information

Molecular Formula
C27H42O4
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3
InChIKey
XLHFBXMTUNORSV-UHFFFAOYSA-N
Compound name
7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

430.30832 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 207.4
[M+Na]+ 453.297538 211.2
[M-H]- 429.301044 211.9
[M+NH4]+ 448.342143 226.5
[M+K]+ 469.271478 205.1
[M+H-H2O]+ 413.305580 201.3
[M+HCOO]- 475.306521 205.2
[M+CH3COO]- 489.322171 212.8
[M+Na-2H]- 451.282986 201.7
[M]+ 430.30777142 197.3
[M]- 430.30886858 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

patents stripe