CID 71588810

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

Structural Information

Molecular Formula
C11H15BN2O5
SMILES
B(C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)N)(O)O
InChI
InChI=1S/C11H15BN2O5/c13-9(11(16)17)5-6-10(15)14-8-3-1-7(2-4-8)12(18)19/h1-4,9,18-19H,5-6,13H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
GBQCWFJVECDEQC-VIFPVBQESA-N
Compound name
(2S)-2-amino-5-(4-boronoanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.1074 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11468 158.4
[M+Na]+ 289.09662 161.5
[M-H]- 265.10012 157.1
[M+NH4]+ 284.14122 171.2
[M+K]+ 305.07056 160.0
[M+H-H2O]+ 249.10466 151.5
[M+HCOO]- 311.10560 176.3
[M+CH3COO]- 325.12125 195.5
[M+Na-2H]- 287.08207 157.6
[M]+ 266.10685 154.6
[M]- 266.10795 154.6
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.