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

73
Patents

175.12085 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.12813 142.9
[M+Na]+ 198.11007 146.9
[M-H]- 174.11357 139.6
[M+NH4]+ 193.15467 160.8
[M+K]+ 214.08401 146.7
[M+H-H2O]+ 158.11811 137.9
[M+HCOO]- 220.11905 160.3
[M+CH3COO]- 234.13470 181.0
[M+Na-2H]- 196.09552 141.7
[M]+ 175.12030 140.2
[M]- 175.12140 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