CID 11198569

Kyp-2047

Structural Information

Molecular Formula
C20H25N3O2
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)CCCC3=CC=CC=C3)C#N
InChI
InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
InChIKey
SPXFAUXQZWJGCJ-ROUUACIJSA-N
Compound name
(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

24
Patents

339.19467 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.201946 183.1
[M+Na]+ 362.183888 188.5
[M-H]- 338.187394 186.9
[M+NH4]+ 357.228493 194.7
[M+K]+ 378.157828 181.9
[M+H-H2O]+ 322.191930 166.5
[M+HCOO]- 384.192871 195.5
[M+CH3COO]- 398.208521 218.0
[M+Na-2H]- 360.169336 177.7
[M]+ 339.19412142 174.3
[M]- 339.19521858 174.3
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

patents stripe