CID 172916283

Ns00078507

Structural Information

Molecular Formula
C23H32N12O8S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)CN4C=C(C(N4C)N)NC(=O)NCCN)C(=O)O
InChI
InChI=1S/C23H32N12O8S2/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/h7,12,14,18H,4-6,8,24-25H2,1-3H3,(H,29,36)(H,38,39)(H,40,41)(H2,26,30,32)(H2,27,28,42)/b31-11-
InChIKey
SUJIYFNDSPSDRS-VWDPFFEDSA-N
Compound name
3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methyl-3H-pyrazol-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
1
Annotation Hits

0
References

0
Patents

668.19073 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.198006 255.1
[M+Na]+ 691.179948 259.1
[M-H]- 667.183454 249.1
[M+NH4]+ 686.224553 256.3
[M+K]+ 707.153888 257.0
[M+H-H2O]+ 651.187990 237.1
[M+HCOO]- 713.188931 257.0
[M+CH3COO]- 727.204581 260.0
[M+Na-2H]- 689.165396 267.2
[M]+ 668.19018142 282.4
[M]- 668.19127858 282.4
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.