PubChemLite - Pf-04064900 (C19H27NO8S3)

Structural Information

Molecular Formula

SMILES

CCOC(C)(C)C(=O)OCOC(=O)C1=C(S[C@H]2N1C(=O)[C@@H]2[C@@H](C)O)S[C@H]3CC[S@@](=O)C3

InChI

InChI=1S/C19H27NO8S3/c1-5-28-19(3,4)18(24)27-9-26-16(23)13-17(29-11-6-7-31(25)8-11)30-15-12(10(2)21)14(22)20(13)15/h10-12,15,21H,5-9H2,1-4H3/t10-,11+,12+,15-,31-/m1/s1

InChIKey

QBQVJZKXORIDPB-QAMFZHPYSA-N

Compound name

(2-ethoxy-2-methylpropanoyl)oxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-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]+	494.09715	205.8
[M+Na]+	516.07909	203.6
[M-H]-	492.08259	206.7
[M+NH4]+	511.12369	208.4
[M+K]+	532.05303	204.5
[M+H-H2O]+	476.08713	195.6
[M+HCOO]-	538.08807	202.0
[M+CH3COO]-	552.10372	232.6
[M+Na-2H]-	514.06454	199.5
[M]+	493.08932	220.7
[M]-	493.09042	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.09715

205.8

[M+Na]+

516.07909

203.6

[M-H]-

492.08259

206.7

[M+NH4]+

511.12369

208.4

[M+K]+

532.05303

204.5

[M+H-H2O]+

476.08713

195.6

[M+HCOO]-

538.08807

202.0

[M+CH3COO]-

552.10372

232.6

[M+Na-2H]-

514.06454

199.5

[M]+

493.08932

220.7

[M]-

493.09042

220.7

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

Pf-04064900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe