PubChemLite - 216439-76-8 (C20H30BNO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

216439-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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