CID 9588455

101233-81-2

Structural Information

Molecular Formula
C23H25N6O5S3
SMILES
C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4[C@H]([C@H](C4=O)NC(=O)/C(=N/OC)/C5=CSC(=N5)N)SC3)C(=O)O
InChI
InChI=1S/C23H24N6O5S3/c1-28-7-6-15(12-4-3-5-14(12)28)35-8-11-9-36-21-17(20(31)29(21)18(11)22(32)33)26-19(30)16(27-34-2)13-10-37-23(24)25-13/h6-7,10,17,21H,3-5,8-9H2,1-2H3,(H3-,24,25,26,30,32,33)/p+1/b27-16+/t17-,21-/m0/s1
InChIKey
VYFQXYTXSSGACJ-MNEUHDAZSA-O
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)sulfanylmethyl]-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

561.10486 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.11214 210.5
[M+Na]+ 584.09408 212.4
[M+NH4]+ 579.13868 211.4
[M+K]+ 600.06802 211.0
[M-H]- 560.09758 211.3
[M+Na-2H]- 582.07953 210.0
[M]+ 561.10431 210.7
[M]- 561.10541 210.7
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.