CID 5287976

5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid

Structural Information

Molecular Formula
C15H29NO3
SMILES
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
InChI
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKey
SRFUYEFGHOTBHV-IHRRRGAJSA-N
Compound name
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

271.21475 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.222026 170.8
[M+Na]+ 294.203968 169.8
[M-H]- 270.207474 168.9
[M+NH4]+ 289.248573 184.2
[M+K]+ 310.177908 168.6
[M+H-H2O]+ 254.212010 164.5
[M+HCOO]- 316.212951 182.2
[M+CH3COO]- 330.228601 199.7
[M+Na-2H]- 292.189416 164.9
[M]+ 271.21420142 163.5
[M]- 271.21529858 163.5
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

patents stripe