CID 373436

Nsc649775

Structural Information

Molecular Formula
C22H28N4O4S3
SMILES
CC(C)N1CN(CSC1=S)C(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
InChI
InChI=1S/C22H28N4O4S3/c1-12(2)25-10-24(11-32-21(25)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(3,4)33-19(14)26/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,23,27)(H,29,30)
InChIKey
MDXYRYAVESSDPS-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.12726 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.13454 207.7
[M+Na]+ 531.11648 206.0
[M-H]- 507.11998 207.7
[M+NH4]+ 526.16108 206.9
[M+K]+ 547.09042 203.7
[M+H-H2O]+ 491.12452 195.2
[M+HCOO]- 553.12546 199.2
[M+CH3COO]- 567.14111 241.5
[M+Na-2H]- 529.10193 201.4
[M]+ 508.12671 213.9
[M]- 508.12781 213.9
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.