CID 45934451

2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylpropanenitrile

Structural Information

Molecular Formula
C16H27NO11
SMILES
CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(11(23)9(21)7(4-19)26-15)27-14-12(24)10(22)8(20)6(3-18)25-14/h6-15,18-24H,3-4H2,1-2H3
InChIKey
STZOICDLLWZNHE-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.15842 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16570 186.0
[M+Na]+ 432.14764 190.6
[M-H]- 408.15114 184.4
[M+NH4]+ 427.19224 189.2
[M+K]+ 448.12158 192.0
[M+H-H2O]+ 392.15568 174.2
[M+HCOO]- 454.15662 187.6
[M+CH3COO]- 468.17227 223.0
[M+Na-2H]- 430.13309 184.4
[M]+ 409.15787 180.2
[M]- 409.15897 180.2
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.