CID 506119

Chembl22943

Structural Information

Molecular Formula
C17H29N3O3
SMILES
CCCC1CCN(CC1)[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O
InChI
InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
InChIKey
RYUYQPZJUOKCMD-ARFHVFGLSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(4-propylpiperidin-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

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.22818 180.3
[M+Na]+ 346.21012 181.9
[M-H]- 322.21362 182.3
[M+NH4]+ 341.25472 191.4
[M+K]+ 362.18406 178.8
[M+H-H2O]+ 306.21816 172.0
[M+HCOO]- 368.21910 193.9
[M+CH3COO]- 382.23475 213.5
[M+Na-2H]- 344.19557 176.2
[M]+ 323.22035 172.7
[M]- 323.22145 172.7
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.