PubChemLite - Aspoxicillin (C21H27N5O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1

InChIKey

BHELIUBJHYAEDK-OAIUPTLZSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]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	223.3
[M+Na]+	516.15234	218.5
[M+NH4]+	511.19694	220.5
[M+K]+	532.12628	219.6
[M-H]-	492.15584	217.9
[M+Na-2H]-	514.13779	218.0
[M]+	493.16257	219.2
[M]-	493.16367	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17040

223.3

[M+Na]+

516.15234

218.5

[M+NH4]+

511.19694

220.5

[M+K]+

532.12628

219.6

[M-H]-

492.15584

217.9

[M+Na-2H]-

514.13779

218.0

[M]+

493.16257

219.2

[M]-

493.16367

219.2

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

Aspoxicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe