CID 170455909

(6r,7r)-7-[[(2r)-2-amino-2-(7-oxabicyclo[4.1.0]hept-3-en-3-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](C3=CCC4C(C3)O4)N)SC1)C(=O)O
InChI
InChI=1S/C16H19N3O5S/c1-6-5-25-15-11(14(21)19(15)12(6)16(22)23)18-13(20)10(17)7-2-3-8-9(4-7)24-8/h2,8-11,15H,3-5,17H2,1H3,(H,18,20)(H,22,23)/t8?,9?,10-,11-,15-/m1/s1
InChIKey
VAZYKORAVVHEHH-OXJYMKOMSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(7-oxabicyclo[4.1.0]hept-3-en-3-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

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 176.7
[M+Na]+ 388.093768 179.8
[M-H]- 364.097274 181.0
[M+NH4]+ 383.138373 176.1
[M+K]+ 404.067708 180.1
[M+H-H2O]+ 348.101810 163.4
[M+HCOO]- 410.102751 183.0
[M+CH3COO]- 424.118401 223.9
[M+Na-2H]- 386.079216 175.3
[M]+ 365.10400142 186.8
[M]- 365.10509858 186.8
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.