CID 170454447

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

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1([C@@H]([N+]2([C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)[O-])C(=O)O)C
InChI
InChI=1S/C16H19N3O5S/c1-16(2)11(15(22)23)19(24)13(21)10(14(19)25-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-,19?/m1/s1
InChIKey
DPHXRRSMNFEVMZ-ZLVRKJPWSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]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

365.10455 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 180.5
[M+Na]+ 388.093768 181.9
[M-H]- 364.097274 182.3
[M+NH4]+ 383.138373 188.7
[M+K]+ 404.067708 177.2
[M+H-H2O]+ 348.101810 173.8
[M+HCOO]- 410.102751 189.6
[M+CH3COO]- 424.118401 207.0
[M+Na-2H]- 386.079216 181.0
[M]+ 365.10400142 185.2
[M]- 365.10509858 185.2
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.