PubChemLite - Nb-enantride (C26H40BO)

Structural Information

Molecular Formula

SMILES

[BH-]1(C2CCCC1CCC2)[C@H]3C[C@H]4C[C@@H]([C@@H]3CCOCC5=CC=CC=C5)C4(C)C

InChI

InChI=1S/C26H40BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25,27H,6-7,10-18H2,1-2H3/q-1/t20-,21?,22?,23+,24+,25+,27?/m1/s1

InChIKey

HUEIMRDBKQBEMV-PTVNRUTISA-N

Compound name

9-[(1S,2R,3S,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-boranuidabicyclo[3.3.1]nonane

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]+	380.32451	194.6
[M+Na]+	402.30645	192.5
[M-H]-	378.30995	194.2
[M+NH4]+	397.35105	205.9
[M+K]+	418.28039	189.5
[M+H-H2O]+	362.31449	181.6
[M+HCOO]-	424.31543	196.5
[M+CH3COO]-	438.33108	226.9
[M+Na-2H]-	400.29190	195.5
[M]+	379.31668	197.4
[M]-	379.31778	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.32451

194.6

[M+Na]+

402.30645

192.5

[M-H]-

378.30995

194.2

[M+NH4]+

397.35105

205.9

[M+K]+

418.28039

189.5

[M+H-H2O]+

362.31449

181.6

[M+HCOO]-

424.31543

196.5

[M+CH3COO]-

438.33108

226.9

[M+Na-2H]-

400.29190

195.5

[M]+

379.31668

197.4

[M]-

379.31778

197.4

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

Nb-enantride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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