CID 373437

Nsc649776

Structural Information

Molecular Formula
C22H28N4O5S3
SMILES
CCCN1CN(CSC1=S)C(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
InChI
InChI=1S/C22H28N4O5S3/c1-4-9-24-10-25(11-33-21(24)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(2,3)34-19(14)26/h5-8,14-16,19,27H,4,9-11H2,1-3H3,(H,23,28)(H,30,31)
InChIKey
IRUWZZNOSLXSML-UHFFFAOYSA-N
Compound name
6-[[2-(4-hydroxyphenyl)-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-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

524.1222 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.12948 209.5
[M+Na]+ 547.11142 207.6
[M-H]- 523.11492 208.2
[M+NH4]+ 542.15602 207.5
[M+K]+ 563.08536 204.8
[M+H-H2O]+ 507.11946 197.2
[M+HCOO]- 569.12040 200.6
[M+CH3COO]- 583.13605 242.2
[M+Na-2H]- 545.09687 203.7
[M]+ 524.12165 216.2
[M]- 524.12275 216.2
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.