CID 131751960

6''-o-acetylholocalin

Structural Information

Molecular Formula
C16H19NO8
SMILES
CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC(=CC=C2)O)O)O)O
InChI
InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3
InChIKey
NIVXKMKLZUXGSY-UHFFFAOYSA-N
Compound name
[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.11105 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11833 177.3
[M+Na]+ 376.10027 184.0
[M-H]- 352.10377 178.6
[M+NH4]+ 371.14487 185.0
[M+K]+ 392.07421 182.7
[M+H-H2O]+ 336.10831 164.1
[M+HCOO]- 398.10925 187.0
[M+CH3COO]- 412.12490 215.3
[M+Na-2H]- 374.08572 175.5
[M]+ 353.11050 172.5
[M]- 353.11160 172.5
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.