CID 170455407

(6r,7r)-7-[[2-amino-2-hydroxy-2-(4-hydroxyphenyl)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
C18H19N3O6S
SMILES
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)(N)O)SC1)C(=O)O
InChI
InChI=1S/C18H19N3O6S/c1-2-3-9-8-28-15-12(14(23)21(15)13(9)16(24)25)20-17(26)18(19,27)10-4-6-11(22)7-5-10/h2-7,12,15,22,27H,8,19H2,1H3,(H,20,26)(H,24,25)/b3-2+/t12-,15-,18?/m1/s1
InChIKey
OWTCRKYIQTWXCJ-YVVGUMNHSA-N
Compound name
(6R,7R)-7-[[2-amino-2-hydroxy-2-(4-hydroxyphenyl)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

405.09946 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 195.2
[M+Na]+ 428.088678 195.6
[M-H]- 404.092184 194.9
[M+NH4]+ 423.133283 195.6
[M+K]+ 444.062618 195.2
[M+H-H2O]+ 388.096720 180.4
[M+HCOO]- 450.097661 200.8
[M+CH3COO]- 464.113311 223.6
[M+Na-2H]- 426.074126 192.6
[M]+ 405.09891142 201.2
[M]- 405.10000858 201.2
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.