CID 439663

Boc-asn-onp

Structural Information

Molecular Formula
C15H19N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1
InChIKey
IAPXDJMULQXGDD-NSHDSACASA-N
Compound name
(4-nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

353.1223 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12958 174.6
[M+Na]+ 376.11152 180.4
[M+NH4]+ 371.15612 176.9
[M+K]+ 392.08546 202.5
[M-H]- 352.11502 173.7
[M+Na-2H]- 374.09697 175.6
[M]+ 353.12175 174.3
[M]- 353.12285 174.3
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