CID 129395999

Dmapt

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
1
Annotation Hits

0
References

108
Patents

293.1991 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 163.6
[M+Na]+ 316.18832 172.0
[M-H]- 292.19182 169.5
[M+NH4]+ 311.23292 176.0
[M+K]+ 332.16226 173.3
[M+H-H2O]+ 276.19636 162.7
[M+HCOO]- 338.19730 179.2
[M+CH3COO]- 352.21295 208.4
[M+Na-2H]- 314.17377 166.4
[M]+ 293.19855 167.0
[M]- 293.19965 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