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]+ 254.138686 157.4
[M+Na]+ 276.120628 164.0
[M-H]- 252.124134 159.2
[M+NH4]+ 271.165233 173.1
[M+K]+ 292.094568 161.1
[M+H-H2O]+ 236.128670 151.1
[M+HCOO]- 298.129611 173.9
[M+CH3COO]- 312.145261 188.8
[M+Na-2H]- 274.106076 156.3
[M]+ 253.13086142 155.7
[M]- 253.13195858 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.