CID 496679

Nsc697280

Structural Information

Molecular Formula
C23H30N4O5S
SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(CC3=CC=CC=C3)N)SC1)C(=O)NC(CC(C)C)C(=O)O
InChI
InChI=1S/C23H30N4O5S/c1-12(2)9-16(23(31)32)25-20(29)18-13(3)11-33-22-17(21(30)27(18)22)26-19(28)15(24)10-14-7-5-4-6-8-14/h4-8,12,15-17,22H,9-11,24H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)
InChIKey
WNXSMKUMECQHRB-UHFFFAOYSA-N
Compound name
2-[[7-[(2-amino-3-phenylpropanoyl)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

474.1937 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20098 220.6
[M+Na]+ 497.18292 216.5
[M-H]- 473.18642 221.5
[M+NH4]+ 492.22752 218.4
[M+K]+ 513.15686 218.3
[M+H-H2O]+ 457.19096 203.7
[M+HCOO]- 519.19190 225.6
[M+CH3COO]- 533.20755 246.5
[M+Na-2H]- 495.16837 212.0
[M]+ 474.19315 227.2
[M]- 474.19425 227.2
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.