Temocillin (C16H18N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C

InChI

InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1

InChIKey

BVCKFLJARNKCSS-DWPRYXJFSA-N

Compound name

(2S,5R,6S)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-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]+	415.062816	190.7
[M+Na]+	437.044758	191.2
[M-H]-	413.048264	192.3
[M+NH4]+	432.089363	199.0
[M+K]+	453.018698	192.7
[M+H-H2O]+	397.052800	182.3
[M+HCOO]-	459.053741	193.8
[M+CH3COO]-	473.069391	220.1
[M+Na-2H]-	435.030206	187.3
[M]+	414.05499142	203.8
[M]-	414.05608858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.062816

190.7

[M+Na]+

437.044758

191.2

[M-H]-

413.048264

192.3

[M+NH4]+

432.089363

199.0

[M+K]+

453.018698

192.7

[M+H-H2O]+

397.052800

182.3

[M+HCOO]-

459.053741

193.8

[M+CH3COO]-

473.069391

220.1

[M+Na-2H]-

435.030206

187.3

[M]+

414.05499142

203.8

[M]-

414.05608858

203.8

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

Temocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe