CID 21116985

Ns00053537

Structural Information

Molecular Formula
C15H16N4O6S2
SMILES
CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC3=CSC(=N3)N)SC1)C(=O)O
InChI
InChI=1S/C15H16N4O6S2/c1-6(20)25-3-7-4-26-13-10(12(22)19(13)11(7)14(23)24)18-9(21)2-8-5-27-15(16)17-8/h5,10,13H,2-4H2,1H3,(H2,16,17)(H,18,21)(H,23,24)/t10-,13-/m0/s1
InChIKey
CIFZTJFBDLIEOW-GWCFXTLKSA-N
Compound name
(6S,7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.05112 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.058396 188.7
[M+Na]+ 435.040338 189.2
[M-H]- 411.043844 189.6
[M+NH4]+ 430.084943 190.6
[M+K]+ 451.014278 189.4
[M+H-H2O]+ 395.048380 174.3
[M+HCOO]- 457.049321 192.8
[M+CH3COO]- 471.064971 225.3
[M+Na-2H]- 433.025786 183.8
[M]+ 412.05057142 199.1
[M]- 412.05166858 199.1
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.