CID 11101549

156205-68-4

Structural Information

Molecular Formula
C21H27NO7
SMILES
CC(=O)O[C@H]1CCN2[C@H]1[C@H]([C@@H]([C@H](C2)OCC3=CC=CC=C3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H27NO7/c1-13(23)27-17-9-10-22-11-18(26-12-16-7-5-4-6-8-16)20(28-14(2)24)21(19(17)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m0/s1
InChIKey
XRLCDWCCUKLSQJ-WRTQPQOASA-N
Compound name
[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.17874 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18602 193.7
[M+Na]+ 428.16796 197.0
[M-H]- 404.17146 198.8
[M+NH4]+ 423.21256 205.3
[M+K]+ 444.14190 196.2
[M+H-H2O]+ 388.17600 185.6
[M+HCOO]- 450.17694 207.9
[M+CH3COO]- 464.19259 222.4
[M+Na-2H]- 426.15341 189.5
[M]+ 405.17819 197.0
[M]- 405.17929 197.0
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

No patent data available for this compound.