CID 72312

Isopilosine

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CN1C=NC=C1C[C@H]2COC(=O)[C@@H]2[C@H](C3=CC=CC=C3)O
InChI
InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14-,15-/m0/s1
InChIKey
DZOVBAVEJYPSLL-QEJZJMRPSA-N
Compound name
(3S,4R)-3-[(R)-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

73
Patents

286.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 165.5
[M+Na]+ 309.120958 172.4
[M-H]- 285.124464 172.5
[M+NH4]+ 304.165563 179.8
[M+K]+ 325.094898 169.8
[M+H-H2O]+ 269.129000 157.5
[M+HCOO]- 331.129941 184.1
[M+CH3COO]- 345.145591 197.2
[M+Na-2H]- 307.106406 164.4
[M]+ 286.13119142 165.5
[M]- 286.13228858 165.5
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