CID 506113

Bdbm5255

Structural Information

Molecular Formula
C17H29N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCCCCCC2)C(=O)O)N
InChI
InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKey
MWQLSGCFGLUGJI-ARFHVFGLSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.2209 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.22818 201.7
[M+Na]+ 346.21012 202.1
[M-H]- 322.21362 201.0
[M+NH4]+ 341.25472 201.2
[M+K]+ 362.18406 200.2
[M+H-H2O]+ 306.21816 192.3
[M+HCOO]- 368.21910 201.7
[M+CH3COO]- 382.23475 202.2
[M+Na-2H]- 344.19557 202.7
[M]+ 323.22035 201.3
[M]- 323.22145 201.3
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.