CID 170455371

(6r,7r)-7-[[(2r)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C19H21N3O5S
SMILES
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)OC)N)SC1)C(=O)O
InChI
InChI=1S/C19H21N3O5S/c1-3-4-11-9-28-18-14(17(24)22(18)15(11)19(25)26)21-16(23)13(20)10-5-7-12(27-2)8-6-10/h3-8,13-14,18H,9,20H2,1-2H3,(H,21,23)(H,25,26)/b4-3+/t13-,14-,18-/m1/s1
InChIKey
OOQAHAVCFBTVSI-PJZQBWCBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-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

403.12018 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.127456 195.9
[M+Na]+ 426.109398 196.9
[M-H]- 402.112904 198.3
[M+NH4]+ 421.154003 197.9
[M+K]+ 442.083338 196.8
[M+H-H2O]+ 386.117440 180.3
[M+HCOO]- 448.118381 204.6
[M+CH3COO]- 462.134031 228.4
[M+Na-2H]- 424.094846 191.2
[M]+ 403.11963142 204.3
[M]- 403.12072858 204.3
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.