CID 451535

Mdl 44370

Structural Information

Molecular Formula
C15H18BrNO5
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)OC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H18BrNO5/c16-9-3-1-8(2-4-9)15(21)22-11-7-17-6-5-10(18)12(17)14(20)13(11)19/h1-4,10-14,18-20H,5-7H2/t10-,11-,12+,13+,14+/m0/s1
InChIKey
YKVGGPPTQKVTHT-ODXJTPSBSA-N
Compound name
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

371.03683 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04411 179.1
[M+Na]+ 394.02605 187.4
[M-H]- 370.02955 183.6
[M+NH4]+ 389.07065 194.5
[M+K]+ 409.99999 176.1
[M+H-H2O]+ 354.03409 178.6
[M+HCOO]- 416.03503 189.9
[M+CH3COO]- 430.05068 204.6
[M+Na-2H]- 392.01150 178.4
[M]+ 371.03628 193.8
[M]- 371.03738 193.8
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