PubChemLite - 96680-30-7 (C22H27N5O10S2)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)NC=O)COC

InChI

InChI=1S/C22H27N5O10S2/c1-10(2)35-22(32)37-11(3)36-20(31)16-12(6-33-4)7-38-19-15(18(30)27(16)19)25-17(29)14(26-34-5)13-8-39-21(24-13)23-9-28/h8-11,15,19H,6-7H2,1-5H3,(H,25,29)(H,23,24,28)/b26-14-/t11?,15-,19-/m1/s1

InChIKey

KBBPBOYVHDSXFI-KMMUMHRISA-N

Compound name

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-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]+	586.12721	229.2
[M+Na]+	608.10915	222.8
[M-H]-	584.11265	231.1
[M+NH4]+	603.15375	223.9
[M+K]+	624.08309	228.1
[M+H-H2O]+	568.11719	212.6
[M+HCOO]-	630.11813	232.8
[M+CH3COO]-	644.13378	261.8
[M+Na-2H]-	606.09460	223.8
[M]+	585.11938	246.5
[M]-	585.12048	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.12721

229.2

[M+Na]+

608.10915

222.8

[M-H]-

584.11265

231.1

[M+NH4]+

603.15375

223.9

[M+K]+

624.08309

228.1

[M+H-H2O]+

568.11719

212.6

[M+HCOO]-

630.11813

232.8

[M+CH3COO]-

644.13378

261.8

[M+Na-2H]-

606.09460

223.8

[M]+

585.11938

246.5

[M]-

585.12048

246.5

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

96680-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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