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
2
Annotation Hits

3
References

3
Patents

461.15332 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.160596 201.1
[M+Na]+ 484.142538 200.8
[M-H]- 460.146044 203.5
[M+NH4]+ 479.187143 201.2
[M+K]+ 500.116478 197.5
[M+H-H2O]+ 444.150580 196.3
[M+HCOO]- 506.151521 207.8
[M+CH3COO]- 520.167171 217.8
[M+Na-2H]- 482.127986 201.5
[M]+ 461.15277142 197.9
[M]- 461.15386858 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.