CID 7021877

Boc-ala-onp

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1
InChIKey
SUHFNHHZORGDFI-VIFPVBQESA-N
Compound name
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

117
Patents

310.1165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.123776 167.7
[M+Na]+ 333.105718 171.8
[M-H]- 309.109224 171.2
[M+NH4]+ 328.150323 181.1
[M+K]+ 349.079658 168.1
[M+H-H2O]+ 293.113760 165.6
[M+HCOO]- 355.114701 189.6
[M+CH3COO]- 369.130351 199.7
[M+Na-2H]- 331.091166 172.4
[M]+ 310.11595142 169.3
[M]- 310.11704858 169.3
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