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]+ 361.23735 186.6
[M+Na]+ 383.21929 191.0
[M-H]- 359.22279 187.9
[M+NH4]+ 378.26389 204.9
[M+K]+ 399.19323 188.1
[M+H-H2O]+ 343.22733 181.8
[M+HCOO]- 405.22827 198.9
[M+CH3COO]- 419.24392 219.3
[M+Na-2H]- 381.20474 185.7
[M]+ 360.22952 189.0
[M]- 360.23062 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.