CID 170456248

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

Structural Information

Molecular Formula
C22H27N3O11S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C
InChI
InChI=1S/C22H27N3O11S/c1-22(2)15(20(34)36-21-13(29)11(27)12(28)14(35-21)19(32)33)25-17(31)10(18(25)37-22)24-16(30)9(23)7-3-5-8(26)6-4-7/h3-6,9-15,18,21,26-29H,23H2,1-2H3,(H,24,30)(H,32,33)/t9-,10-,11?,12?,13?,14?,15+,18-,21?/m1/s1
InChIKey
YOGOPNKTOJEBRF-DVYLSOGJSA-N
Compound name
6-[(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.13666 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.143936 223.9
[M+Na]+ 564.125878 227.6
[M-H]- 540.129384 221.4
[M+NH4]+ 559.170483 225.6
[M+K]+ 580.099818 224.2
[M+H-H2O]+ 524.133920 210.0
[M+HCOO]- 586.134861 227.6
[M+CH3COO]- 600.150511 249.2
[M+Na-2H]- 562.111326 243.3
[M]+ 541.13611142 240.0
[M]- 541.13720858 240.0
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.