CID 170455459

2-[[(2s,5r,6r)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C21H22N4O6S
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)NCC(=O)O
InChI
InChI=1S/C21H22N4O6S/c1-10-13(14(24-31-10)11-7-5-4-6-8-11)17(28)23-15-19(30)25-16(18(29)22-9-12(26)27)21(2,3)32-20(15)25/h4-8,15-16,20H,9H2,1-3H3,(H,22,29)(H,23,28)(H,26,27)/t15-,16+,20-/m1/s1
InChIKey
PIWLQSUWBLEXTC-GQIGUUNPSA-N
Compound name
2-[[(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.126 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.133276 207.0
[M+Na]+ 481.115218 209.2
[M-H]- 457.118724 214.2
[M+NH4]+ 476.159823 210.1
[M+K]+ 497.089158 211.0
[M+H-H2O]+ 441.123260 194.7
[M+HCOO]- 503.124201 217.0
[M+CH3COO]- 517.139851 236.3
[M+Na-2H]- 479.100666 202.1
[M]+ 458.12545142 219.8
[M]- 458.12654858 219.8
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.