CID 469660

Methyl formyl(dimethyl)[?]carboxylate

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@]1(CCC[C@@]2(C1CC[C@]34C2CC[C@H](C3)[C@H](C4)C(=O)OC)C)C=O
InChI
InChI=1S/C21H32O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h13-17H,4-12H2,1-3H3/t14-,15+,16?,17?,19+,20-,21+/m1/s1
InChIKey
BFOXEUCMTIYJAE-RFBGFBKRSA-N
Compound name
methyl (1S,5R,9S,13R,14S)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.23514 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 183.6
[M+Na]+ 355.22436 187.7
[M-H]- 331.22786 186.6
[M+NH4]+ 350.26896 207.8
[M+K]+ 371.19830 183.0
[M+H-H2O]+ 315.23240 177.1
[M+HCOO]- 377.23334 191.9
[M+CH3COO]- 391.24899 211.5
[M+Na-2H]- 353.20981 184.0
[M]+ 332.23459 179.0
[M]- 332.23569 179.0
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.