CID 146683129

Dragocin d

Structural Information

Molecular Formula
C13H19NO4
SMILES
CN1C[C@@H]([C@H]([C@H]1[C@@H](C2=CC=C(C=C2)OC)O)O)O
InChI
InChI=1S/C13H19NO4/c1-14-7-10(15)13(17)11(14)12(16)8-3-5-9(18-2)6-4-8/h3-6,10-13,15-17H,7H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKey
BAYBQEQUILSGCB-UMSGYPCISA-N
Compound name
(2R,3S,4S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-methylpyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13141 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 157.4
[M+Na]+ 276.12063 164.0
[M-H]- 252.12413 159.2
[M+NH4]+ 271.16523 173.1
[M+K]+ 292.09457 161.1
[M+H-H2O]+ 236.12867 151.1
[M+HCOO]- 298.12961 173.9
[M+CH3COO]- 312.14526 188.8
[M+Na-2H]- 274.10608 156.3
[M]+ 253.13086 155.7
[M]- 253.13196 155.7
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.