CID 129395999

870677-05-7

Structural Information

Molecular Formula
C17H27NO3
SMILES
C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)[C@H](C(=O)O3)CN(C)C)C
InChI
InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3/b11-6-/t12-,13+,14-,15+,17+/m0/s1
InChIKey
UJNSFDHVIBGEJZ-CMRIBGNTSA-N
Compound name
(1S,2R,4R,7Z,11S,12S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

293.1991 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.206376 163.6
[M+Na]+ 316.188318 172.0
[M-H]- 292.191824 169.5
[M+NH4]+ 311.232923 176.0
[M+K]+ 332.162258 173.3
[M+H-H2O]+ 276.196360 162.7
[M+HCOO]- 338.197301 179.2
[M+CH3COO]- 352.212951 208.4
[M+Na-2H]- 314.173766 166.4
[M]+ 293.19855142 167.0
[M]- 293.19964858 167.0
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

patents stripe