CID 382435

Nsc670000

Structural Information

Molecular Formula
C12H19BN2O5
SMILES
B(C1=CC=C(C=C1)CC(C(=O)NC(CO)CO)N)(O)O
InChI
InChI=1S/C12H19BN2O5/c14-11(12(18)15-10(6-16)7-17)5-8-1-3-9(4-2-8)13(19)20/h1-4,10-11,16-17,19-20H,5-7,14H2,(H,15,18)
InChIKey
BTTUTOZTSAEMSC-UHFFFAOYSA-N
Compound name
[4-[2-amino-3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.1387 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14598 164.1
[M+Na]+ 305.12792 166.0
[M-H]- 281.13142 161.1
[M+NH4]+ 300.17252 175.6
[M+K]+ 321.10186 164.2
[M+H-H2O]+ 265.13596 157.2
[M+HCOO]- 327.13690 179.9
[M+CH3COO]- 341.15255 197.1
[M+Na-2H]- 303.11337 162.3
[M]+ 282.13815 159.5
[M]- 282.13925 159.5
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.