CID 475536

2-(acetoxy-dimethyl-methylene-oxo-[?]yl)acetic acid

Structural Information

Molecular Formula
C23H32O5
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@](CCC[C@]2([C@H]3[C@]14C[C@@H](CC3)C(=C)C4=O)C)(C)CC(=O)O
InChI
InChI=1S/C23H32O5/c1-13-15-6-7-16-22(4)9-5-8-21(3,12-19(25)26)17(22)10-18(28-14(2)24)23(16,11-15)20(13)27/h15-18H,1,5-12H2,2-4H3,(H,25,26)/t15-,16+,17-,18+,21+,22+,23-/m1/s1
InChIKey
BCBRKOVMANMVII-SZXKHGLSSA-N
Compound name
2-[(1R,2S,4R,5S,9R,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 192.4
[M+Na]+ 411.21420 196.8
[M-H]- 387.21770 194.0
[M+NH4]+ 406.25880 213.7
[M+K]+ 427.18814 192.1
[M+H-H2O]+ 371.22224 187.8
[M+HCOO]- 433.22318 197.9
[M+CH3COO]- 447.23883 221.5
[M+Na-2H]- 409.19965 190.7
[M]+ 388.22443 188.8
[M]- 388.22553 188.8
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.