CID 10644158

216439-76-8

Structural Information

Molecular Formula
C20H30BNO6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H30BNO6/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKey
QEDPTINTWPOCHA-HNNXBMFYSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

391.2166 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.22388 189.6
[M+Na]+ 414.20582 194.4
[M-H]- 390.20932 196.2
[M+NH4]+ 409.25042 203.4
[M+K]+ 430.17976 196.2
[M+H-H2O]+ 374.21386 185.7
[M+HCOO]- 436.21480 204.4
[M+CH3COO]- 450.23045 221.0
[M+Na-2H]- 412.19127 191.4
[M]+ 391.21605 194.7
[M]- 391.21715 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.