PubChemLite - Nsc676532 (C8H6B20O5)

Structural Information

Molecular Formula

SMILES

B12B3B1B4B5B6B2B3B6C7(B5C47COCC89B1B2B3B4B2B1B1B8C9(B1B43)C(=O)O)C(=O)O

InChI

InChI=1S/C8H6B20O5/c29-3(30)7-6(10(7)16-13(7)21-25-19-12(6)17(16)23(19)28(21)25)2-33-1-5-8(4(31)32)9(5)15-11(5)18-24-22-14(8)20(15)26(22)27(18)24/h1-2H2,(H,29,30)(H,31,32)

InChIKey

LNCIEYNSDYLHAN-UHFFFAOYSA-N

Compound name

4-[(4-carboxy-1,3,5,6,7,8,9,10,11,12-decaboraheptacyclo[5.5.0.02,4.03,6.05,10.08,12.09,11]dodecan-2-yl)methoxymethyl]-1,3,5,6,7,8,9,10,11,12-decaboraheptacyclo[5.5.0.02,4.03,6.05,10.08,12.09,11]dodecane-2-carboxylic 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]+	403.21492	183.5
[M+Na]+	425.19686	181.3
[M-H]-	401.20036	184.4
[M+NH4]+	420.24146	178.9
[M+K]+	441.17080	182.2
[M+H-H2O]+	385.20490	179.4
[M+HCOO]-	447.20584	177.8
[M+CH3COO]-	461.22149	180.1
[M+Na-2H]-	423.18231	176.8
[M]+	402.20709	191.3
[M]-	402.20819	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21492

183.5

[M+Na]+

425.19686

181.3

[M-H]-

401.20036

184.4

[M+NH4]+

420.24146

178.9

[M+K]+

441.17080

182.2

[M+H-H2O]+

385.20490

179.4

[M+HCOO]-

447.20584

177.8

[M+CH3COO]-

461.22149

180.1

[M+Na-2H]-

423.18231

176.8

[M]+

402.20709

191.3

[M]-

402.20819

191.3

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

Nsc676532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe