CID 45489696

(2s)-2-{[(tert-butoxy)carbonyl]amino-2-cycloheptylacetic acid

Structural Information

Molecular Formula
C14H25NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCCC1)C(=O)O
InChI
InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11(12(16)17)10-8-6-4-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey
ADXRJYZTIHABDG-NSHDSACASA-N
Compound name
(2S)-2-cycloheptyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
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 158.6
[M+Na]+ 294.16756 158.1
[M-H]- 270.17106 160.6
[M+NH4]+ 289.21216 172.4
[M+K]+ 310.14150 163.1
[M+H-H2O]+ 254.17560 153.2
[M+HCOO]- 316.17654 173.1
[M+CH3COO]- 330.19219 198.1
[M+Na-2H]- 292.15301 158.7
[M]+ 271.17779 152.3
[M]- 271.17889 152.3
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

patents stripe