CID 5281864

Meteloidine

Structural Information

Molecular Formula
C13H21NO4
SMILES
C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O
InChI
InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9?,10?,11-,12+
InChIKey
YZFJTFVPCWEPND-JHOCIBHQSA-N
Compound name
[(6R,7S)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

255.14706 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 160.4
[M+Na]+ 278.136278 166.3
[M-H]- 254.139784 158.9
[M+NH4]+ 273.180883 178.6
[M+K]+ 294.110218 163.7
[M+H-H2O]+ 238.144320 155.7
[M+HCOO]- 300.145261 172.9
[M+CH3COO]- 314.160911 193.0
[M+Na-2H]- 276.121726 158.5
[M]+ 255.14651142 158.8
[M]- 255.14760858 158.8
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