CID 11723843

Ec 700-361-0

Structural Information

Molecular Formula
C17H27NO5
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(C1)CC(C3)(C2)O
InChI
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1
InChIKey
UKCKDSNFBFHSHC-ZEJPWUNMSA-N
Compound name
(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

325.18893 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19621 182.4
[M+Na]+ 348.17815 181.9
[M-H]- 324.18165 173.7
[M+NH4]+ 343.22275 203.3
[M+K]+ 364.15209 180.7
[M+H-H2O]+ 308.18619 178.4
[M+HCOO]- 370.18713 182.1
[M+CH3COO]- 384.20278 212.3
[M+Na-2H]- 346.16360 191.0
[M]+ 325.18838 183.4
[M]- 325.18948 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe