CID 44571591

Chembl474595

Structural Information

Molecular Formula
C20H25NO6
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=C(C(=C(C=C3)O)OC)[N+](=O)[O-])C)C
InChI
InChI=1S/C20H25NO6/c1-19(2)13-9-10-20(19,3)15(11-13)27-16(23)8-6-12-5-7-14(22)18(26-4)17(12)21(24)25/h5-8,13,15,22H,9-11H2,1-4H3/b8-6+
InChIKey
ZERAGDHGZNCIMG-SOFGYWHQSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.16818 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17546 188.0
[M+Na]+ 398.15740 194.1
[M-H]- 374.16090 192.9
[M+NH4]+ 393.20200 207.7
[M+K]+ 414.13134 186.7
[M+H-H2O]+ 358.16544 188.8
[M+HCOO]- 420.16638 206.3
[M+CH3COO]- 434.18203 209.5
[M+Na-2H]- 396.14285 190.1
[M]+ 375.16763 190.1
[M]- 375.16873 190.1
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.