CID 64387

Adamexine

Structural Information

Molecular Formula
C20H26Br2N2O
SMILES
CC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25)
InChIKey
HJJAXSOTUNRQSF-UHFFFAOYSA-N
Compound name
N-[2-[[1-adamantyl(methyl)amino]methyl]-4,6-dibromophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

44
Patents

468.0412 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.048476 184.3
[M+Na]+ 491.030418 186.7
[M-H]- 467.033924 186.3
[M+NH4]+ 486.075023 202.4
[M+K]+ 507.004358 173.9
[M+H-H2O]+ 451.038460 189.6
[M+HCOO]- 513.039401 187.3
[M+CH3COO]- 527.055051 191.7
[M+Na-2H]- 489.015866 190.1
[M]+ 468.04065142 216.2
[M]- 468.04174858 216.2
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

patents stripe