CID 373432

Nsc649771

Structural Information

Molecular Formula
C22H26N4O5S3
SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N4CN(C(=S)SC4)C(C)C)SC1)C(=O)O
InChI
InChI=1S/C22H26N4O5S3/c1-11(2)25-9-24(10-34-22(25)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(3)8-33-20(15)26/h4-7,11,15,17,20,27H,8-10H2,1-3H3,(H,23,28)(H,30,31)
InChIKey
RLLDJYRKFNTHPT-UHFFFAOYSA-N
Compound name
7-[[2-(4-hydroxyphenyl)-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-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

522.1065 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.11378 207.0
[M+Na]+ 545.09572 203.8
[M-H]- 521.09922 204.9
[M+NH4]+ 540.14032 200.9
[M+K]+ 561.06966 200.7
[M+H-H2O]+ 505.10376 191.8
[M+HCOO]- 567.10470 196.2
[M+CH3COO]- 581.12035 244.1
[M+Na-2H]- 543.08117 201.2
[M]+ 522.10595 211.3
[M]- 522.10705 211.3
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.