CID 11840917

(1s)-2-[(2s,5r)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine

Structural Information

Molecular Formula
C14H23N3O
SMILES
C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN
InChI
InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
InChIKey
XYVMJMYCUZCIPB-AVGNSLFASA-N
Compound name
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

249.18411 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.191386 164.2
[M+Na]+ 272.173328 169.4
[M-H]- 248.176834 165.5
[M+NH4]+ 267.217933 179.8
[M+K]+ 288.147268 164.5
[M+H-H2O]+ 232.181370 150.3
[M+HCOO]- 294.182311 176.7
[M+CH3COO]- 308.197961 204.3
[M+Na-2H]- 270.158776 158.4
[M]+ 249.18356142 151.0
[M]- 249.18465858 151.0
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