PubChemLite - Schembl8299924 (C22H18B2N2O12)

Structural Information

Molecular Formula

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=CC=C2COC(=O)C3=CC(=CC(=C3)B(O)O)[N+](=O)[O-])(O)O

InChI

InChI=1S/C22H18B2N2O12/c27-21(15-5-17(23(29)30)9-19(7-15)25(33)34)37-11-13-3-1-2-4-14(13)12-38-22(28)16-6-18(24(31)32)10-20(8-16)26(35)36/h1-10,29-32H,11-12H2

InChIKey

YNGFYVBGKRZQPV-UHFFFAOYSA-N

Compound name

[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic 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]+	525.11188	209.2
[M+Na]+	547.09382	207.0
[M-H]-	523.09732	212.7
[M+NH4]+	542.13842	199.7
[M+K]+	563.06776	198.8
[M+H-H2O]+	507.10186	206.9
[M+HCOO]-	569.10280	205.6
[M+CH3COO]-	583.11845	222.8
[M+Na-2H]-	545.07927	211.3
[M]+	524.10405	206.8
[M]-	524.10515	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11188

209.2

[M+Na]+

547.09382

207.0

[M-H]-

523.09732

212.7

[M+NH4]+

542.13842

199.7

[M+K]+

563.06776

198.8

[M+H-H2O]+

507.10186

206.9

[M+HCOO]-

569.10280

205.6

[M+CH3COO]-

583.11845

222.8

[M+Na-2H]-

545.07927

211.3

[M]+

524.10405

206.8

[M]-

524.10515

206.8

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

Schembl8299924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe