CID 91758011

Rac-(1r,2s)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

Structural Information

Molecular Formula
C14H25NO4
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@@H]1C(=O)O
InChI
InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKey
XCJDZYKLPCSUNZ-WDEREUQCSA-N
Compound name
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.17834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.18562 159.9
[M+Na]+ 294.16756 162.9
[M-H]- 270.17106 160.8
[M+NH4]+ 289.21216 167.0
[M+K]+ 310.14150 163.6
[M+H-H2O]+ 254.17560 156.5
[M+HCOO]- 316.17654 167.0
[M+CH3COO]- 330.19219 228.3
[M+Na-2H]- 292.15301 158.3
[M]+ 271.17779 158.3
[M]- 271.17889 158.3
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.