PubChemLite - Cs 834 (C20H28N2O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@@H]3CC(=O)NC3)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O

InChI

InChI=1S/C20H28N2O7S/c1-9-14-13(10(2)23)17(25)22(14)15(16(9)30-11-6-12(24)21-7-11)18(26)28-8-29-19(27)20(3,4)5/h9-11,13-14,23H,6-8H2,1-5H3,(H,21,24)/t9-,10-,11-,13-,14-/m1/s1

InChIKey

ZNOVVAJWYUBFMI-JIFFNSBPSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-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]+	441.16898	204.6
[M+Na]+	463.15092	205.5
[M-H]-	439.15442	206.1
[M+NH4]+	458.19552	208.2
[M+K]+	479.12486	207.1
[M+H-H2O]+	423.15896	194.4
[M+HCOO]-	485.15990	208.4
[M+CH3COO]-	499.17555	227.1
[M+Na-2H]-	461.13637	195.3
[M]+	440.16115	217.6
[M]-	440.16225	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16898

204.6

[M+Na]+

463.15092

205.5

[M-H]-

439.15442

206.1

[M+NH4]+

458.19552

208.2

[M+K]+

479.12486

207.1

[M+H-H2O]+

423.15896

194.4

[M+HCOO]-

485.15990

208.4

[M+CH3COO]-

499.17555

227.1

[M+Na-2H]-

461.13637

195.3

[M]+

440.16115

217.6

[M]-

440.16225

217.6

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

Cs 834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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