CID 101772568

N-[2-[(1r,2r)-3-oxo-2-(2z)-2-penten-1-ylcyclopentyl]acetyl]-l-tyrosine

Structural Information

Molecular Formula
C21H27NO5
SMILES
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3-/t15-,17-,18+/m1/s1
InChIKey
SLWSWKGGZQCLDU-WHHQMRSUSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

373.18893 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 191.3
[M+Na]+ 396.17815 193.4
[M-H]- 372.18165 194.1
[M+NH4]+ 391.22275 202.9
[M+K]+ 412.15209 189.2
[M+H-H2O]+ 356.18619 183.9
[M+HCOO]- 418.18713 207.8
[M+CH3COO]- 432.20278 216.0
[M+Na-2H]- 394.16360 185.6
[M]+ 373.18838 189.7
[M]- 373.18948 189.7
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.