CID 131753085

N-[[3-hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine

Structural Information

Molecular Formula
C18H31NO4
SMILES
CC/C=C/CC1C(CCC1O)CC(=O)NC(C(C)CC)C(=O)O
InChI
InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+
InChIKey
SJUZAQZEDDCWNC-VOTSOKGWSA-N
Compound name
2-[[2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.2253 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 184.6
[M+Na]+ 348.21452 185.8
[M-H]- 324.21802 183.9
[M+NH4]+ 343.25912 198.6
[M+K]+ 364.18846 183.0
[M+H-H2O]+ 308.22256 178.5
[M+HCOO]- 370.22350 199.3
[M+CH3COO]- 384.23915 209.4
[M+Na-2H]- 346.19997 177.3
[M]+ 325.22475 182.7
[M]- 325.22585 182.7
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.