CID 3087448

Isostatin

Structural Information

Molecular Formula
C8H17NO3
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)O)O)N
InChI
InChI=1S/C8H17NO3/c1-3-5(2)8(9)6(10)4-7(11)12/h5-6,8,10H,3-4,9H2,1-2H3,(H,11,12)/t5-,6+,8-/m0/s1
InChIKey
NUOADXFOULDPJQ-BBVRLYRLSA-N
Compound name
(3R,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

175.12085 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.128126 142.9
[M+Na]+ 198.110068 146.9
[M-H]- 174.113574 139.6
[M+NH4]+ 193.154673 160.8
[M+K]+ 214.084008 146.7
[M+H-H2O]+ 158.118110 137.9
[M+HCOO]- 220.119051 160.3
[M+CH3COO]- 234.134701 181.0
[M+Na-2H]- 196.095516 141.7
[M]+ 175.12030142 140.2
[M]- 175.12139858 140.2
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