CID 3000231

Mdl 29270

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](CN3CC[C@@H]([C@@H]3[C@H]2O)O)O
InChI
InChI=1S/C16H21NO5/c1-9-2-4-10(5-3-9)16(21)22-15-12(19)8-17-7-6-11(18)13(17)14(15)20/h2-5,11-15,18-20H,6-8H2,1H3/t11-,12-,13+,14+,15+/m0/s1
InChIKey
SMNSLKYEWQSBJL-VQJWOFKYSA-N
Compound name
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

307.14197 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 170.4
[M+Na]+ 330.13119 175.9
[M-H]- 306.13469 172.5
[M+NH4]+ 325.17579 184.7
[M+K]+ 346.10513 172.3
[M+H-H2O]+ 290.13923 163.9
[M+HCOO]- 352.14017 183.0
[M+CH3COO]- 366.15582 198.6
[M+Na-2H]- 328.11664 168.4
[M]+ 307.14142 166.9
[M]- 307.14252 166.9
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.