CID 85102275

9alpha-(3-methyl-2e-butenoyloxy)-4s-hydroxy-10(14)-oplopen-3-one 4-acetate

Structural Information

Molecular Formula
C22H32O5
SMILES
CC(C)C1CC(C(=C)C2C1C(C(=O)C2)C(C)OC(=O)C)OC(=O)C=C(C)C
InChI
InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3
InChIKey
VUQPPZBQPRNJCH-UHFFFAOYSA-N
Compound name
[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

376.22498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.232256 189.6
[M+Na]+ 399.214198 193.1
[M-H]- 375.217704 192.7
[M+NH4]+ 394.258803 204.7
[M+K]+ 415.188138 190.9
[M+H-H2O]+ 359.222240 185.1
[M+HCOO]- 421.223181 201.5
[M+CH3COO]- 435.238831 224.1
[M+Na-2H]- 397.199646 179.9
[M]+ 376.22443142 190.4
[M]- 376.22552858 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe