CID 44571588

Chembl480928

Structural Information

Molecular Formula
C20H25BrO4
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C(=C3)Br)O)OC)C)C
InChI
InChI=1S/C20H25BrO4/c1-19(2)13-7-8-20(19,3)16(11-13)25-17(22)6-5-12-9-14(21)18(23)15(10-12)24-4/h5-6,9-10,13,16,23H,7-8,11H2,1-4H3/b6-5+
InChIKey
WCROFLNXVAMUFW-AATRIKPKSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.09363 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10091 192.1
[M+Na]+ 431.08285 203.4
[M-H]- 407.08635 199.8
[M+NH4]+ 426.12745 215.4
[M+K]+ 447.05679 191.4
[M+H-H2O]+ 391.09089 194.4
[M+HCOO]- 453.09183 207.5
[M+CH3COO]- 467.10748 216.5
[M+Na-2H]- 429.06830 192.1
[M]+ 408.09308 214.0
[M]- 408.09418 214.0
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.