CID 373438

Nsc649777

Structural Information

Molecular Formula
C22H28N4O5S3
SMILES
CC(C)N1CN(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/c1-11(2)25-9-24(10-33-21(25)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(3,4)34-19(14)26/h5-8,11,14-16,19,27H,9-10H2,1-4H3,(H,23,28)(H,30,31)
InChIKey
HLOVLXOMEHUUPK-UHFFFAOYSA-N
Compound name
6-[[2-(4-hydroxyphenyl)-2-(5-propan-2-yl-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

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.12948 210.2
[M+Na]+ 547.11142 207.8
[M-H]- 523.11492 208.9
[M+NH4]+ 542.15602 208.0
[M+K]+ 563.08536 205.7
[M+H-H2O]+ 507.11946 198.2
[M+HCOO]- 569.12040 200.2
[M+CH3COO]- 583.13605 243.1
[M+Na-2H]- 545.09687 203.8
[M]+ 524.12165 216.4
[M]- 524.12275 216.4
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.