CID 170454647

(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-methyloxiran-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
CC1C(O1)C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O
InChI
InChI=1S/C18H19N3O6S/c1-7-14(27-7)10-6-28-17-12(16(24)21(17)13(10)18(25)26)20-15(23)11(19)8-2-4-9(22)5-3-8/h2-5,7,11-12,14,17,22H,6,19H2,1H3,(H,20,23)(H,25,26)/t7?,11-,12-,14?,17-/m1/s1
InChIKey
GOUTXNAJPOESNN-NFQMRCCTSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-methyloxiran-2-yl)-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

405.09946 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 185.7
[M+Na]+ 428.088678 188.7
[M-H]- 404.092184 191.3
[M+NH4]+ 423.133283 181.9
[M+K]+ 444.062618 188.5
[M+H-H2O]+ 388.096720 171.4
[M+HCOO]- 450.097661 193.2
[M+CH3COO]- 464.113311 229.0
[M+Na-2H]- 426.074126 182.6
[M]+ 405.09891142 196.4
[M]- 405.10000858 196.4
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.