CID 122106

Nectrisine

Structural Information

Molecular Formula
C5H9NO3
SMILES
C1=N[C@@H]([C@H]([C@H]1O)O)CO
InChI
InChI=1S/C5H9NO3/c7-2-3-5(9)4(8)1-6-3/h1,3-5,7-9H,2H2/t3-,4+,5-/m1/s1
InChIKey
QUPCOXZVKXONSC-MROZADKFSA-N
Compound name
(2R,3R,4S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

131.05824 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.06552 124.5
[M+Na]+ 154.04746 132.9
[M-H]- 130.05096 123.2
[M+NH4]+ 149.09206 145.2
[M+K]+ 170.02140 131.1
[M+H-H2O]+ 114.05550 119.6
[M+HCOO]- 176.05644 144.4
[M+CH3COO]- 190.07209 163.0
[M+Na-2H]- 152.03291 128.6
[M]+ 131.05769 122.1
[M]- 131.05879 122.1
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