PubChemLite - Cfau (C11H11B10FN2O5)

Structural Information

Molecular Formula

SMILES

B12B3B4B(B5B1C6B2B56)B7B3C47C8=CN(C(=O)NC8=O)[C@H]9[C@H]([C@@H]([C@H](O9)CO)O)F

InChI

InChI=1S/C11H11B10FN2O5/c22-5-6(26)4(2-25)29-8(5)24-1-3(7(27)23-10(24)28)11-15-16(11)21-17(11)20(15)18-12-9-13(12)19(21)14(9)18/h1,4-6,8-9,25-26H,2H2,(H,23,27,28)/t4-,5+,6-,8-,9?,11?/m1/s1

InChIKey

XYZDGJMESCAYLB-PZBTWANTSA-N

Compound name

5-(1,2,3,5,6,7,8,9,11,12-decaboraheptacyclo[7.3.0.02,5.03,7.04,6.08,11.010,12]dodecan-4-yl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	381.16554	187.3
[M+Na]+	403.14748	190.2
[M-H]-	379.15098	190.5
[M+NH4]+	398.19208	178.0
[M+K]+	419.12142	192.7
[M+H-H2O]+	363.15552	173.7
[M+HCOO]-	425.15646	185.3
[M+CH3COO]-	439.17211	188.6
[M+Na-2H]-	401.13293	183.3
[M]+	380.15771	209.6
[M]-	380.15881	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.16554

187.3

[M+Na]+

403.14748

190.2

[M-H]-

379.15098

190.5

[M+NH4]+

398.19208

178.0

[M+K]+

419.12142

192.7

[M+H-H2O]+

363.15552

173.7

[M+HCOO]-

425.15646

185.3

[M+CH3COO]-

439.17211

188.6

[M+Na-2H]-

401.13293

183.3

[M]+

380.15771

209.6

[M]-

380.15881

209.6

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

Cfau

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe