CID 46889975

Miogatrial

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@]12CCCC([C@@H]1CC[C@@H]([C@@H]2CC/C=C(\CC=O)/C=O)C=O)(C)C
InChI
InChI=1S/C21H32O3/c1-20(2)11-5-12-21(3)18(17(15-24)8-9-19(20)21)7-4-6-16(14-23)10-13-22/h6,13-15,17-19H,4-5,7-12H2,1-3H3/b16-6+/t17-,18+,19+,21-/m1/s1
InChIKey
AVTQSDUNQOANPK-MCJWARNPSA-N
Compound name
(2E)-2-[3-[(1S,2S,4aS,8aR)-2-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]propylidene]butanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

332.23514 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 180.6
[M+Na]+ 355.22436 184.7
[M-H]- 331.22786 183.1
[M+NH4]+ 350.26896 199.5
[M+K]+ 371.19830 180.5
[M+H-H2O]+ 315.23240 175.2
[M+HCOO]- 377.23334 194.0
[M+CH3COO]- 391.24899 212.4
[M+Na-2H]- 353.20981 180.3
[M]+ 332.23459 179.1
[M]- 332.23569 179.1
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.