CID 37237

35690-02-9

Structural Information

Molecular Formula
C26H43BrNO3
SMILES
CC[N+](CC)(CCOCCC1CCC2CC1C2(C)C)CC3=CC(=C(C=C3Br)OC)OC
InChI
InChI=1S/C26H43BrNO3/c1-7-28(8-2,18-20-15-24(29-5)25(30-6)17-23(20)27)12-14-31-13-11-19-9-10-21-16-22(19)26(21,3)4/h15,17,19,21-22H,7-14,16,18H2,1-6H3/q+1
InChIKey
ZWCVYJPSHZBCBB-UHFFFAOYSA-N
Compound name
(2-bromo-4,5-dimethoxyphenyl)methyl-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2426 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.24988 225.5
[M+Na]+ 519.23182 229.1
[M-H]- 495.23532 229.3
[M+NH4]+ 514.27642 236.8
[M+K]+ 535.20576 217.1
[M+H-H2O]+ 479.23986 221.4
[M+HCOO]- 541.24080 233.0
[M+CH3COO]- 555.25645 241.9
[M+Na-2H]- 517.21727 231.2
[M]+ 496.24205 258.8
[M]- 496.24315 258.8
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.