CID 23244602

Betaenone c

Structural Information

Molecular Formula
C21H34O5
SMILES
CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\O
InChI
InChI=1S/C21H34O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h8-9,12-14,16-17,22,25-26H,7,10-11H2,1-6H3/b9-8-/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1
InChIKey
YRYPVWAJOMXOHH-ITBWMFDCSA-N
Compound name
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.24063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 186.0
[M+Na]+ 389.22985 192.6
[M+NH4]+ 384.27445 194.4
[M+K]+ 405.20379 183.7
[M-H]- 365.23335 184.0
[M+Na-2H]- 387.21530 187.7
[M]+ 366.24008 186.4
[M]- 366.24118 186.4
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