CID 71588803

(2s)-2-(benzyloxycarbonylamino)-5-(4-boronoanilino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C19H21BN2O7
SMILES
B(C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C19H21BN2O7/c23-17(21-15-8-6-14(7-9-15)20(27)28)11-10-16(18(24)25)22-19(26)29-12-13-4-2-1-3-5-13/h1-9,16,27-28H,10-12H2,(H,21,23)(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey
CKPLXOYRNWKMJC-INIZCTEOSA-N
Compound name
(2S)-5-(4-boronoanilino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1442 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15148 190.0
[M+Na]+ 423.13342 190.2
[M-H]- 399.13692 191.6
[M+NH4]+ 418.17802 196.8
[M+K]+ 439.10736 189.0
[M+H-H2O]+ 383.14146 180.9
[M+HCOO]- 445.14240 206.8
[M+CH3COO]- 459.15805 219.4
[M+Na-2H]- 421.11887 188.5
[M]+ 400.14365 189.0
[M]- 400.14475 189.0
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

No patent data available for this compound.