CID 441999

Acutilol a

Structural Information

Molecular Formula
C20H32O2
SMILES
CC1=C2CC=C([C@H]2[C@@H]([C@@H](CC1)[C@H](C)CCC3C(O3)(C)C)O)C
InChI
InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1
InChIKey
YBQDGKYVLDZIDN-SGKAGNBOSA-N
Compound name
(3aR,4R,5S)-5-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 162.8
[M+Na]+ 327.22945 169.1
[M-H]- 303.23295 171.1
[M+NH4]+ 322.27405 175.8
[M+K]+ 343.20339 169.4
[M+H-H2O]+ 287.23749 158.8
[M+HCOO]- 349.23843 177.5
[M+CH3COO]- 363.25408 211.0
[M+Na-2H]- 325.21490 162.3
[M]+ 304.23968 164.4
[M]- 304.24078 164.4
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.