CID 75110958

4-(2-nitroethyl)phenyl primeveroside

Structural Information

Molecular Formula
C19H27NO12
SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O
InChI
InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2
InChIKey
ZHVLPKFAODFQST-UHFFFAOYSA-N
Compound name
2-[4-(2-nitroethyl)phenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.15332 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16060 201.1
[M+Na]+ 484.14254 200.8
[M-H]- 460.14604 203.5
[M+NH4]+ 479.18714 201.2
[M+K]+ 500.11648 197.5
[M+H-H2O]+ 444.15058 196.3
[M+HCOO]- 506.15152 207.8
[M+CH3COO]- 520.16717 217.8
[M+Na-2H]- 482.12799 201.5
[M]+ 461.15277 197.9
[M]- 461.15387 197.9
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.