CID 120690493

1824969-10-9

Structural Information

Molecular Formula
C15H19NO3
SMILES
C[C@@H](C1=CC=CC=C1)C(=O)N[C@@H]2CC[C@@H](C2)C(=O)O
InChI
InChI=1S/C15H19NO3/c1-10(11-5-3-2-4-6-11)14(17)16-13-8-7-12(9-13)15(18)19/h2-6,10,12-13H,7-9H2,1H3,(H,16,17)(H,18,19)/t10-,12-,13+/m0/s1
InChIKey
MUGAXCAKQYFGOG-WCFLWFBJSA-N
Compound name
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.143776 161.9
[M+Na]+ 284.125718 165.0
[M-H]- 260.129224 166.5
[M+NH4]+ 279.170323 178.6
[M+K]+ 300.099658 162.6
[M+H-H2O]+ 244.133760 155.0
[M+HCOO]- 306.134701 181.3
[M+CH3COO]- 320.150351 195.6
[M+Na-2H]- 282.111166 160.7
[M]+ 261.13595142 157.9
[M]- 261.13704858 157.9
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.