CID 39031

Sulbenicillin

Structural Information

Molecular Formula
C16H18N2O7S2
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1
InChIKey
JETQIUPBHQNHNZ-OAYJICASSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

131
References

6500
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 191.1
[M+Na]+ 437.04476 190.7
[M+NH4]+ 432.08936 191.3
[M+K]+ 453.01870 188.9
[M-H]- 413.04826 185.5
[M+Na-2H]- 435.03021 189.2
[M]+ 414.05499 188.6
[M]- 414.05609 188.6
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