CID 170454197

(6r,7r)-7-[[(2r)-2-amino-2-(7-oxabicyclo[4.1.0]hept-3-en-1-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C34CC=CCC3O4)N)SC1)C(=O)O
InChI
InChI=1S/C16H19N3O5S/c1-7-6-25-14-9(13(21)19(14)10(7)15(22)23)18-12(20)11(17)16-5-3-2-4-8(16)24-16/h2-3,8-9,11,14H,4-6,17H2,1H3,(H,18,20)(H,22,23)/t8?,9-,11+,14-,16?/m1/s1
InChIKey
BAMOAFOQBXVAOW-XBUXKKIQSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(7-oxabicyclo[4.1.0]hept-3-en-1-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 178.1
[M+Na]+ 388.093768 181.2
[M-H]- 364.097274 182.2
[M+NH4]+ 383.138373 179.1
[M+K]+ 404.067708 182.4
[M+H-H2O]+ 348.101810 166.0
[M+HCOO]- 410.102751 184.0
[M+CH3COO]- 424.118401 222.1
[M+Na-2H]- 386.079216 178.5
[M]+ 365.10400142 188.4
[M]- 365.10509858 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.