PubChemLite - Isopropicillin (C18H22N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)OC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1

InChIKey

CHEBXWARWMFQKF-MBNYWOFBSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-6-[(2-methyl-2-phenoxypropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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]+	379.13222	188.4
[M+Na]+	401.11416	191.2
[M-H]-	377.11766	192.2
[M+NH4]+	396.15876	196.1
[M+K]+	417.08810	192.1
[M+H-H2O]+	361.12220	177.0
[M+HCOO]-	423.12314	197.5
[M+CH3COO]-	437.13879	219.3
[M+Na-2H]-	399.09961	186.9
[M]+	378.12439	200.3
[M]-	378.12549	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.13222

188.4

[M+Na]+

401.11416

191.2

[M-H]-

377.11766

192.2

[M+NH4]+

396.15876

196.1

[M+K]+

417.08810

192.1

[M+H-H2O]+

361.12220

177.0

[M+HCOO]-

423.12314

197.5

[M+CH3COO]-

437.13879

219.3

[M+Na-2H]-

399.09961

186.9

[M]+

378.12439

200.3

[M]-

378.12549

200.3

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

Isopropicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe