CID 49863420

Schembl15844110

Structural Information

Molecular Formula
C23H31N12O8S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O
InChI
InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/p+1/b31-11-/t12-,18-/m1/s1
InChIKey
JHFNIHVVXRKLEF-DCZLAGFPSA-O
Compound name
(6R,7R)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

256
References

2147
Patents

667.1829 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.19018 256.6
[M+Na]+ 690.17212 263.5
[M-H]- 666.17562 251.1
[M+NH4]+ 685.21672 259.6
[M+K]+ 706.14606 259.8
[M+H-H2O]+ 650.18016 239.9
[M+HCOO]- 712.18110 260.2
[M+CH3COO]- 726.19675 263.1
[M+Na-2H]- 688.15757 270.4
[M]+ 667.18235 298.1
[M]- 667.18345 298.1
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

patents stripe