CID 171758

Temocillin

Structural Information

Molecular Formula
C16H18N2O7S2
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

compound 2d structure
3
Annotation Hits

250
References

13251
Patents

414.05554 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.06282 192.7
[M+Na]+ 437.04476 190.5
[M+NH4]+ 432.08936 194.3
[M+K]+ 453.01870 188.9
[M-H]- 413.04826 186.8
[M+Na-2H]- 435.03021 190.8
[M]+ 414.05499 189.9
[M]- 414.05609 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe