CID 101208751

(6r,7r)-7-[[(2z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

Structural Information

Molecular Formula
C24H35N10O4S2
SMILES
CCO/N=C(/C1=NC(SN1)N)\C(=O)N[C@@H]2CN3[C@@H]2SCC(C3C(=O)O)C[N+]4=CC=CC5=C4N=CN5CCCNC
InChI
InChI=1S/C24H34N10O4S2/c1-3-38-30-17(19-29-24(25)40-31-19)21(35)28-15-11-34-18(23(36)37)14(12-39-22(15)34)10-32-8-4-6-16-20(32)27-13-33(16)9-5-7-26-2/h4,6,8,13-15,18,22,24,26H,3,5,7,9-12,25H2,1-2H3,(H2-,28,29,31,35,36,37)/p+1/b30-17-/t14?,15-,18?,22-,24?/m1/s1
InChIKey
AHETYSDJHPTUGM-VOMUDFFDSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.2284 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.23568 218.9
[M+Na]+ 614.21762 215.9
[M-H]- 590.22112 219.4
[M+NH4]+ 609.26222 211.4
[M+K]+ 630.19156 209.9
[M+H-H2O]+ 574.22566 205.8
[M+HCOO]- 636.22660 218.4
[M+CH3COO]- 650.24225 254.7
[M+Na-2H]- 612.20307 219.0
[M]+ 591.22785 225.9
[M]- 591.22895 225.9
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.