CID 373433

Nsc649772

Structural Information

Molecular Formula
C22H26N4O4S3
SMILES
CCCN1CN(CSC1=S)C(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C22H26N4O4S3/c1-3-9-24-11-25(12-33-22(24)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(2)10-32-20(15)26/h4-8,15,17,20H,3,9-12H2,1-2H3,(H,23,27)(H,29,30)
InChIKey
VXYWHKHEAVFWAM-UHFFFAOYSA-N
Compound name
3-methyl-8-oxo-7-[[2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.11163 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11891 203.5
[M+Na]+ 529.10085 201.5
[M-H]- 505.10435 202.8
[M+NH4]+ 524.14545 199.0
[M+K]+ 545.07479 197.5
[M+H-H2O]+ 489.10889 187.8
[M+HCOO]- 551.10983 195.3
[M+CH3COO]- 565.12548 241.5
[M+Na-2H]- 527.08630 198.7
[M]+ 506.11108 208.2
[M]- 506.11218 208.2
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.