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

31
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 184.3
[M+Na]+ 355.22436 192.8
[M+NH4]+ 350.26896 193.5
[M+K]+ 371.19830 181.8
[M-H]- 331.22786 184.9
[M+Na-2H]- 353.20981 187.4
[M]+ 332.23459 185.7
[M]- 332.23569 185.7
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