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]+ 326.232576 184.6
[M+Na]+ 348.214518 185.8
[M-H]- 324.218024 183.9
[M+NH4]+ 343.259123 198.6
[M+K]+ 364.188458 183.0
[M+H-H2O]+ 308.222560 178.5
[M+HCOO]- 370.223501 199.3
[M+CH3COO]- 384.239151 209.4
[M+Na-2H]- 346.199966 177.3
[M]+ 325.22475142 182.7
[M]- 325.22584858 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.