CID 170454171

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

Structural Information

Molecular Formula
C16H21N3O4S
SMILES
CC1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)[C@@H](C3=CCC=CC3)N
InChI
InChI=1S/C16H21N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,8,10-12,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t8?,10-,11-,12?,15-/m1/s1
InChIKey
AUIGMXFIDAHVAS-YALXPEDFSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-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

351.12527 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.132546 180.8
[M+Na]+ 374.114488 180.5
[M-H]- 350.117994 182.6
[M+NH4]+ 369.159093 184.7
[M+K]+ 390.088428 181.2
[M+H-H2O]+ 334.122530 166.0
[M+HCOO]- 396.123471 187.5
[M+CH3COO]- 410.139121 218.4
[M+Na-2H]- 372.099936 176.4
[M]+ 351.12472142 184.8
[M]- 351.12581858 184.8
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.