CID 165763356

2770896-44-9

Structural Information

Molecular Formula
C12H21NO5
SMILES
CC(C)(C)OC(=O)N1C[C@@H](CC[C@@H](C1)O)C(=O)O
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-8(10(15)16)4-5-9(14)7-13/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9+/m1/s1
InChIKey
PUOZBKPXVGMMAP-BDAKNGLRSA-N
Compound name
(3R,6S)-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.14197 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14925 152.0
[M+Na]+ 282.13119 154.6
[M-H]- 258.13469 152.4
[M+NH4]+ 277.17579 165.2
[M+K]+ 298.10513 159.4
[M+H-H2O]+ 242.13923 146.4
[M+HCOO]- 304.14017 164.7
[M+CH3COO]- 318.15582 191.5
[M+Na-2H]- 280.11664 152.5
[M]+ 259.14142 147.2
[M]- 259.14252 147.2
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

No patent data available for this compound.