CID 138007637

2241144-70-5

Structural Information

Molecular Formula
C14H25NO5
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(COC)C(=O)O
InChI
InChI=1S/C14H25NO5/c1-13(2,3)20-12(18)15-8-5-6-14(7-9-15,10-19-4)11(16)17/h5-10H2,1-4H3,(H,16,17)
InChIKey
BORGFTWNYRQUDT-UHFFFAOYSA-N
Compound name
4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.17328 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.18056 159.8
[M+Na]+ 310.16250 162.1
[M-H]- 286.16600 161.0
[M+NH4]+ 305.20710 174.3
[M+K]+ 326.13644 166.8
[M+H-H2O]+ 270.17054 154.3
[M+HCOO]- 332.17148 173.3
[M+CH3COO]- 346.18713 197.7
[M+Na-2H]- 308.14795 161.8
[M]+ 287.17273 157.4
[M]- 287.17383 157.4
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.