CID 493866

Chembl79499

Structural Information

Molecular Formula
C20H28N2O4
SMILES
CC[C@H](CCC1=CC=CC=C1)O[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O
InChI
InChI=1S/C20H28N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h4-8,12,16-19H,3,9-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17+,18-,19-/m1/s1
InChIKey
GLTBEVKCDJQDEE-FCGDIQPGSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-1-phenylpentan-3-yl]oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

360.2049 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21218 188.2
[M+Na]+ 383.19412 190.0
[M-H]- 359.19762 191.8
[M+NH4]+ 378.23872 198.7
[M+K]+ 399.16806 187.2
[M+H-H2O]+ 343.20216 179.6
[M+HCOO]- 405.20310 205.6
[M+CH3COO]- 419.21875 220.4
[M+Na-2H]- 381.17957 184.8
[M]+ 360.20435 185.8
[M]- 360.20545 185.8
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.