CID 131751786

Sambucus nigra degraded cyanogenic glycosides (2'-epimer)

Structural Information

Molecular Formula
C16H19NO8
SMILES
COC(=O)C(CO)OC(C(C(=O)OC)O)O[C@H](C#N)C1=CC=CC=C1
InChI
InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/m1/s1
InChIKey
BQIOAYLGMWMRRP-MPXNVAGNSA-N
Compound name
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.11105 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11833 174.9
[M+Na]+ 376.10027 180.3
[M+NH4]+ 371.14487 174.0
[M+K]+ 392.07421 177.0
[M-H]- 352.10377 164.1
[M+Na-2H]- 374.08572 172.7
[M]+ 353.11050 171.1
[M]- 353.11160 171.1
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.