CID 225768

Spirost-5-en-3-yl acetate

Structural Information

Molecular Formula
C29H44O4
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)OC1
InChI
InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3
InChIKey
CZCROZIJKBXZDP-UHFFFAOYSA-N
Compound name
(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

456.32397 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 214.4
[M+Na]+ 479.31319 217.7
[M-H]- 455.31669 221.2
[M+NH4]+ 474.35779 233.4
[M+K]+ 495.28713 213.3
[M+H-H2O]+ 439.32123 207.0
[M+HCOO]- 501.32217 214.9
[M+CH3COO]- 515.33782 220.2
[M+Na-2H]- 477.29864 208.4
[M]+ 456.32342 208.1
[M]- 456.32452 208.1
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

patents stripe