CID 52939461

Act001

Structural Information

Molecular Formula
C17H27NO3
SMILES
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)O
InChI
InChI=1S/C17H27NO3/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20/h12-15,20H,5-9H2,1-4H3/t12-,13-,14-,15-,17+/m0/s1
InChIKey
ZPBIJIIQXPRJSS-WNZSCWOMSA-N
Compound name
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

57
Patents

293.1991 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 167.6
[M+Na]+ 316.18832 173.5
[M+NH4]+ 311.23292 175.9
[M+K]+ 332.16226 172.1
[M-H]- 292.19182 169.7
[M+Na-2H]- 314.17377 168.0
[M]+ 293.19855 168.9
[M]- 293.19965 168.9
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