CID 44571674

Chembl482317

Structural Information

Molecular Formula
C19H23NO6
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=C(C(=C(C=C3)O)O)[N+](=O)[O-])C)C
InChI
InChI=1S/C19H23NO6/c1-18(2)12-8-9-19(18,3)14(10-12)26-15(22)7-5-11-4-6-13(21)17(23)16(11)20(24)25/h4-7,12,14,21,23H,8-10H2,1-3H3/b7-5+
InChIKey
DZJLZIATUZYNSZ-FNORWQNLSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxy-2-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.15253 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15981 183.4
[M+Na]+ 384.14175 189.6
[M-H]- 360.14525 187.2
[M+NH4]+ 379.18635 203.0
[M+K]+ 400.11569 181.6
[M+H-H2O]+ 344.14979 184.8
[M+HCOO]- 406.15073 200.6
[M+CH3COO]- 420.16638 204.1
[M+Na-2H]- 382.12720 185.7
[M]+ 361.15198 183.5
[M]- 361.15308 183.5
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.