CID 467922

Nsc697278

Structural Information

Molecular Formula
C22H28N4O5S
SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)NC(CC(C)C)C(=O)O
InChI
InChI=1S/C22H28N4O5S/c1-11(2)9-14(22(30)31)24-19(28)17-12(3)10-32-21-16(20(29)26(17)21)25-18(27)15(23)13-7-5-4-6-8-13/h4-8,11,14-16,21H,9-10,23H2,1-3H3,(H,24,28)(H,25,27)(H,30,31)
InChIKey
ZLJYBKRBVGRTQA-UHFFFAOYSA-N
Compound name
2-[[7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.17804 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18532 216.4
[M+Na]+ 483.16726 212.7
[M-H]- 459.17076 217.5
[M+NH4]+ 478.21186 214.8
[M+K]+ 499.14120 214.7
[M+H-H2O]+ 443.17530 199.6
[M+HCOO]- 505.17624 221.7
[M+CH3COO]- 519.19189 243.7
[M+Na-2H]- 481.15271 208.3
[M]+ 460.17749 222.7
[M]- 460.17859 222.7
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.