PubChemLite - Chembl455871 (C27H48N3O3Si)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCC=C)CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C

InChI

InChI=1S/C27H47N3O3Si/c1-9-17-32-25(31)24-22(29-26-28-19(2)18-21-15-16-23(24)30(21)26)14-12-10-11-13-20(3)33-34(7,8)27(4,5)6/h9,19-21,23H,1,10-18H2,2-8H3,(H,28,29,31)/p+1/t19-,20+,21+,23-/m0/s1

InChIKey

JZCRNGOZNWWZBA-GNXKAVGDSA-O

Compound name

prop-2-enyl (1R,4S,10S)-6-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-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]+	491.35378	231.7
[M+Na]+	513.33572	231.9
[M-H]-	489.33922	227.4
[M+NH4]+	508.38032	238.2
[M+K]+	529.30966	220.9
[M+H-H2O]+	473.34376	226.5
[M+HCOO]-	535.34470	232.5
[M+CH3COO]-	549.36035	231.8
[M+Na-2H]-	511.32117	229.8
[M]+	490.34595	230.9
[M]-	490.34705	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.35378

231.7

[M+Na]+

513.33572

231.9

[M-H]-

489.33922

227.4

[M+NH4]+

508.38032

238.2

[M+K]+

529.30966

220.9

[M+H-H2O]+

473.34376

226.5

[M+HCOO]-

535.34470

232.5

[M+CH3COO]-

549.36035

231.8

[M+Na-2H]-

511.32117

229.8

[M]+

490.34595

230.9

[M]-

490.34705

230.9

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

Chembl455871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe