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 213.8
[M+Na]+ 584.09408 212.0
[M-H]- 560.09758 217.0
[M+NH4]+ 579.13868 211.5
[M+K]+ 600.06802 205.6
[M+H-H2O]+ 544.10212 202.7
[M+HCOO]- 606.10306 211.8
[M+CH3COO]- 620.11871 247.5
[M+Na-2H]- 582.07953 213.5
[M]+ 561.10431 221.8
[M]- 561.10541 221.8
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.