CID 170454328

2-[[(6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C18H20N4O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)NCC(=O)O
InChI
InChI=1S/C18H20N4O5S/c1-9-8-28-18-13(21-15(25)12(19)10-5-3-2-4-6-10)17(27)22(18)14(9)16(26)20-7-11(23)24/h2-6,12-13,18H,7-8,19H2,1H3,(H,20,26)(H,21,25)(H,23,24)/t12-,13-,18-/m1/s1
InChIKey
CJSCHADTQNQUOK-SNUQEOBHSA-N
Compound name
2-[[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11545 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.122726 196.4
[M+Na]+ 427.104668 195.3
[M-H]- 403.108174 198.3
[M+NH4]+ 422.149273 197.3
[M+K]+ 443.078608 196.5
[M+H-H2O]+ 387.112710 179.9
[M+HCOO]- 449.113651 205.2
[M+CH3COO]- 463.129301 230.6
[M+Na-2H]- 425.090116 192.3
[M]+ 404.11490142 202.6
[M]- 404.11599858 202.6
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.