CID 170455733

(2s,5r,6r)-6-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-1-oxido-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O6S
SMILES
CC1([C@@H]([N+]2([C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)[O-])C(=O)O)C
InChI
InChI=1S/C16H19N3O6S/c1-16(2)11(15(23)24)19(25)13(22)10(14(19)26-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-,19?/m1/s1
InChIKey
SGGGSFTYHGMKDM-ZLVRKJPWSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-1-oxido-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.09946 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.106736 183.3
[M+Na]+ 404.088678 184.4
[M-H]- 380.092184 183.8
[M+NH4]+ 399.133283 190.1
[M+K]+ 420.062618 179.8
[M+H-H2O]+ 364.096720 177.0
[M+HCOO]- 426.097661 190.9
[M+CH3COO]- 440.113311 208.3
[M+Na-2H]- 402.074126 183.5
[M]+ 381.09891142 188.0
[M]- 381.10000858 188.0
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.