CID 462194

Dihydroindicine

Structural Information

Molecular Formula
C15H27NO5
SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1CCN2C1[C@@H](CC2)O)O)O
InChI
InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12-,13?,15+/m1/s1
InChIKey
NMPPLGMVCCNRTJ-BBOHVKDVSA-N
Compound name
[(7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.18893 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19621 174.7
[M+Na]+ 324.17815 177.3
[M-H]- 300.18165 173.0
[M+NH4]+ 319.22275 190.8
[M+K]+ 340.15209 176.2
[M+H-H2O]+ 284.18619 170.4
[M+HCOO]- 346.18713 184.9
[M+CH3COO]- 360.20278 197.7
[M+Na-2H]- 322.16360 170.7
[M]+ 301.18838 172.5
[M]- 301.18948 172.5
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.