CID 9925904

Akos015924554

Structural Information

Molecular Formula
C14H26N2O4
SMILES
CCC(CC)C([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C14H26N2O4/c1-4-8(5-2)12(16-7(3)17)11-10(15)6-9(13(11)18)14(19)20/h8-13,18H,4-6,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,10+,11+,12?,13+/m0/s1
InChIKey
LUBKBQAAWUOYOW-GKWMMFDUSA-N
Compound name
(1S,2S,3R,4R)-3-(1-acetamido-2-ethylbutyl)-4-amino-2-hydroxycyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.18927 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.19655 171.0
[M+Na]+ 309.17849 173.5
[M-H]- 285.18199 170.7
[M+NH4]+ 304.22309 186.1
[M+K]+ 325.15243 172.1
[M+H-H2O]+ 269.18653 165.1
[M+HCOO]- 331.18747 187.1
[M+CH3COO]- 345.20312 205.2
[M+Na-2H]- 307.16394 164.4
[M]+ 286.18872 167.0
[M]- 286.18982 167.0
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

patents stripe