PubChemLite - Nafcillin (C21H22N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

InChI

InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

InChIKey

GPXLMGHLHQJAGZ-JTDSTZFVSA-N

Compound name

(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)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]+	415.13222	196.0
[M+Na]+	437.11416	200.2
[M-H]-	413.11766	200.8
[M+NH4]+	432.15876	203.5
[M+K]+	453.08810	199.8
[M+H-H2O]+	397.12220	183.8
[M+HCOO]-	459.12314	205.3
[M+CH3COO]-	473.13879	228.1
[M+Na-2H]-	435.09961	193.8
[M]+	414.12439	209.1
[M]-	414.12549	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13222

196.0

[M+Na]+

437.11416

200.2

[M-H]-

413.11766

200.8

[M+NH4]+

432.15876

203.5

[M+K]+

453.08810

199.8

[M+H-H2O]+

397.12220

183.8

[M+HCOO]-

459.12314

205.3

[M+CH3COO]-

473.13879

228.1

[M+Na-2H]-

435.09961

193.8

[M]+

414.12439

209.1

[M]-

414.12549

209.1

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

Nafcillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe