Fn8nm9xr4k (C22H29N3O6S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O

InChI

InChI=1S/C22H29N3O6S/c1-11-16-15(12(2)26)19(27)25(16)17(20(28)30-10-31-21(29)22(3,4)5)18(11)32-13-8-14-23-6-7-24(14)9-13/h6-7,11-13,15-16,26H,8-10H2,1-5H3/t11-,12-,13+,15-,16-/m1/s1

InChIKey

SVIXKYNOOFZUFA-CNRIWFPOSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-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]+	464.184976	213.1
[M+Na]+	486.166918	215.6
[M-H]-	462.170424	216.9
[M+NH4]+	481.211523	218.4
[M+K]+	502.140858	217.7
[M+H-H2O]+	446.174960	203.9
[M+HCOO]-	508.175901	218.4
[M+CH3COO]-	522.191551	233.3
[M+Na-2H]-	484.152366	203.9
[M]+	463.17715142	229.6
[M]-	463.17824858	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.184976

213.1

[M+Na]+

486.166918

215.6

[M-H]-

462.170424

216.9

[M+NH4]+

481.211523

218.4

[M+K]+

502.140858

217.7

[M+H-H2O]+

446.174960

203.9

[M+HCOO]-

508.175901

218.4

[M+CH3COO]-

522.191551

233.3

[M+Na-2H]-

484.152366

203.9

[M]+

463.17715142

229.6

[M]-

463.17824858

229.6

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

Fn8nm9xr4k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe