CID 170454657

(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O6S
SMILES
CC1(CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)O
InChI
InChI=1S/C16H19N3O6S/c1-16(25)6-26-14-10(13(22)19(14)11(16)15(23)24)18-12(21)9(17)7-2-4-8(20)5-3-7/h2-5,9-11,14,20,25H,6,17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11?,14-,16?/m1/s1
InChIKey
GRQMXQRPSSJWEK-ZXDZCNDISA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.09946 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.106736 188.4
[M+Na]+ 404.088678 188.8
[M-H]- 380.092184 188.1
[M+NH4]+ 399.133283 191.5
[M+K]+ 420.062618 189.8
[M+H-H2O]+ 364.096720 175.0
[M+HCOO]- 426.097661 193.5
[M+CH3COO]- 440.113311 219.6
[M+Na-2H]- 402.074126 185.2
[M]+ 381.09891142 193.7
[M]- 381.10000858 193.7
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.