CID 506109

Bdbm5251

Structural Information

Molecular Formula
C13H21N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCC2)C(=O)O)N
InChI
InChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKey
JXUYSAJBWAYKTE-QJPTWQEYSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.1583 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.16558 162.6
[M+Na]+ 290.14752 165.7
[M-H]- 266.15102 165.5
[M+NH4]+ 285.19212 177.6
[M+K]+ 306.12146 163.4
[M+H-H2O]+ 250.15556 155.1
[M+HCOO]- 312.15650 179.8
[M+CH3COO]- 326.17215 199.5
[M+Na-2H]- 288.13297 159.9
[M]+ 267.15775 155.3
[M]- 267.15885 155.3
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.