PubChemLite - Ly127160 (C15H16N8O5S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCC2=C(N3C([C@@](C3=O)(NC(=O)CN4C=NN=N4)OC)SC2)C(=O)O

InChI

InChI=1S/C15H16N8O5S3/c1-7-18-19-14(31-7)30-5-8-4-29-13-15(28-2,12(27)23(13)10(8)11(25)26)17-9(24)3-22-6-16-20-21-22/h6,13H,3-5H2,1-2H3,(H,17,24)(H,25,26)/t13?,15-/m0/s1

InChIKey

MSEBLKAPSBMUTK-WUJWULDRSA-N

Compound name

(7S)-7-methoxy-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-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.04788	191.1
[M+Na]+	507.02982	196.7
[M-H]-	483.03332	191.0
[M+NH4]+	502.07442	189.7
[M+K]+	523.00376	194.6
[M+H-H2O]+	467.03786	180.0
[M+HCOO]-	529.03880	189.8
[M+CH3COO]-	543.05445	196.1
[M+Na-2H]-	505.01527	189.3
[M]+	484.04005	204.9
[M]-	484.04115	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.04788

191.1

[M+Na]+

507.02982

196.7

[M-H]-

483.03332

191.0

[M+NH4]+

502.07442

189.7

[M+K]+

523.00376

194.6

[M+H-H2O]+

467.03786

180.0

[M+HCOO]-

529.03880

189.8

[M+CH3COO]-

543.05445

196.1

[M+Na-2H]-

505.01527

189.3

[M]+

484.04005

204.9

[M]-

484.04115

204.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ly127160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe