PubChemLite - L-aspoxicillin trihydrate (C21H27N5O7S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1)C(C2=O)N[C@@H](C3=CC=C(C=C3)O)C(=O)NC(=O)[C@H](CC(=O)N)NC)C(=O)O)C

InChI

InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)24-13(9-4-6-10(27)7-5-9)17(30)25-16(29)11(23-3)8-12(22)28/h4-7,11,13-15,19,23-24,27H,8H2,1-3H3,(H2,22,28)(H,32,33)(H,25,29,30)/t11-,13-,14?,15?,19?/m0/s1

InChIKey

ATPVSNJCPGPJGO-XUXOXWKISA-N

Compound name

6-[[(1S)-2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3,3-dimethyl-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]+	494.17040	222.5
[M+Na]+	516.15234	217.9
[M-H]-	492.15584	222.7
[M+NH4]+	511.19694	221.9
[M+K]+	532.12628	221.5
[M+H-H2O]+	476.16038	208.2
[M+HCOO]-	538.16132	228.2
[M+CH3COO]-	552.17697	249.1
[M+Na-2H]-	514.13779	214.9
[M]+	493.16257	229.4
[M]-	493.16367	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17040

222.5

[M+Na]+

516.15234

217.9

[M-H]-

492.15584

222.7

[M+NH4]+

511.19694

221.9

[M+K]+

532.12628

221.5

[M+H-H2O]+

476.16038

208.2

[M+HCOO]-

538.16132

228.2

[M+CH3COO]-

552.17697

249.1

[M+Na-2H]-

514.13779

214.9

[M]+

493.16257

229.4

[M]-

493.16367

229.4

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

L-aspoxicillin trihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe