CID 49768591

(1,7,7-trimethylnorbornan-2-yl) (e)-3-(3,4-dihydroxy-2-methyl-5-nitro-phenyl)prop-2-enoate

Structural Information

Molecular Formula
C20H25NO6
SMILES
CC1=C(C(=C(C=C1/C=C/C(=O)OC2CC3CCC2(C3(C)C)C)[N+](=O)[O-])O)O
InChI
InChI=1S/C20H25NO6/c1-11-12(9-14(21(25)26)18(24)17(11)23)5-6-16(22)27-15-10-13-7-8-20(15,4)19(13,2)3/h5-6,9,13,15,23-24H,7-8,10H2,1-4H3/b6-5+
InChIKey
XLTMOJQNLWFSIO-AATRIKPKSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxy-2-methyl-5-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.16818 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17546 186.7
[M+Na]+ 398.15740 193.3
[M-H]- 374.16090 190.7
[M+NH4]+ 393.20200 206.1
[M+K]+ 414.13134 185.2
[M+H-H2O]+ 358.16544 188.4
[M+HCOO]- 420.16638 203.5
[M+CH3COO]- 434.18203 208.3
[M+Na-2H]- 396.14285 188.2
[M]+ 375.16763 187.6
[M]- 375.16873 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.