CID 15954445

Acda-1

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@H](CCC=C(C)C)C1CC[C@@]2(CC=C(C1([C@@H]2OC(=O)C)C=O)C=O)C
InChI
InChI=1S/C22H32O4/c1-15(2)7-6-8-16(3)19-10-12-21(5)11-9-18(13-23)22(19,14-24)20(21)26-17(4)25/h7,9,13-14,16,19-20H,6,8,10-12H2,1-5H3/t16-,19?,20-,21+,22?/m1/s1
InChIKey
YLGPLXTVQZAQIC-QBDORWOASA-N
Compound name
[(5R,9R)-1,2-diformyl-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-9-bicyclo[3.3.1]non-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.237346 186.6
[M+Na]+ 383.219288 191.0
[M-H]- 359.222794 187.9
[M+NH4]+ 378.263893 204.9
[M+K]+ 399.193228 188.1
[M+H-H2O]+ 343.227330 181.8
[M+HCOO]- 405.228271 198.9
[M+CH3COO]- 419.243921 219.3
[M+Na-2H]- 381.204736 185.7
[M]+ 360.22952142 189.0
[M]- 360.23061858 189.0
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

No patent data available for this compound.