PubChemLite - (1r)-2-[(diaminomethylene)amino]-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate (C18H21BN4O5)

Structural Information

Molecular Formula

SMILES

B1(OC[C@H](O1)CO)C2=CC=C(C=C2)[C@H](CN=C(N)N)OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1

InChIKey

HGLWHYRZHMOCMC-CVEARBPZSA-N

Compound name

[(1R)-2-(diaminomethylideneamino)-1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate

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]+	385.16778	190.0
[M+Na]+	407.14972	192.0
[M-H]-	383.15322	198.3
[M+NH4]+	402.19432	196.7
[M+K]+	423.12366	191.9
[M+H-H2O]+	367.15776	179.8
[M+HCOO]-	429.15870	209.0
[M+CH3COO]-	443.17435	223.6
[M+Na-2H]-	405.13517	189.9
[M]+	384.15995	188.4
[M]-	384.16105	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.16778

190.0

[M+Na]+

407.14972

192.0

[M-H]-

383.15322

198.3

[M+NH4]+

402.19432

196.7

[M+K]+

423.12366

191.9

[M+H-H2O]+

367.15776

179.8

[M+HCOO]-

429.15870

209.0

[M+CH3COO]-

443.17435

223.6

[M+Na-2H]-

405.13517

189.9

[M]+

384.15995

188.4

[M]-

384.16105

188.4

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

(1r)-2-[(diaminomethylene)amino]-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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