CID 170454716

2-[[(6r,7r)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C16H17N9O5S3
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)NCC(=O)O
InChI
InChI=1S/C16H17N9O5S3/c1-7-20-21-16(33-7)32-5-8-4-31-15-11(19-9(26)3-24-6-18-22-23-24)14(30)25(15)12(8)13(29)17-2-10(27)28/h6,11,15H,2-5H2,1H3,(H,17,29)(H,19,26)(H,27,28)/t11-,15-/m1/s1
InChIKey
HHZJYWWYRMSAFG-IAQYHMDHSA-N
Compound name
2-[[(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-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

511.05148 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.058756 199.8
[M+Na]+ 534.040698 202.8
[M-H]- 510.044204 199.5
[M+NH4]+ 529.085303 194.9
[M+K]+ 550.014638 200.3
[M+H-H2O]+ 494.048740 187.0
[M+HCOO]- 556.049681 198.0
[M+CH3COO]- 570.065331 238.9
[M+Na-2H]- 532.026146 196.5
[M]+ 511.05093142 211.3
[M]- 511.05202858 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.