CID 3006704

3,3-dimethyl-7-methylene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioic s-acid

Structural Information

Molecular Formula
C18H22N2O3S2
SMILES
CC(C(=O)NC1C2N(C1=C)C(C(S2)(C)C)C(=O)S)OC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O3S2/c1-10-13(16-20(10)14(17(22)24)18(3,4)25-16)19-15(21)11(2)23-12-8-6-5-7-9-12/h5-9,11,13-14,16H,1H2,2-4H3,(H,19,21)(H,22,24)
InChIKey
ARWQWGMZAGBUHZ-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.10718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11446 185.2
[M+Na]+ 401.09640 187.7
[M-H]- 377.09990 189.2
[M+NH4]+ 396.14100 193.7
[M+K]+ 417.07034 186.9
[M+H-H2O]+ 361.10444 173.1
[M+HCOO]- 423.10538 190.3
[M+CH3COO]- 437.12103 221.6
[M+Na-2H]- 399.08185 180.7
[M]+ 378.10663 196.8
[M]- 378.10773 196.8
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.