CID 9577440

Ro 413399

Structural Information

Molecular Formula
C24H30N8O7S2
SMILES
CC/C=C(/COC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/C3=CSC(=N3)N)CN=[N+]=[N-])\C(=O)OCC(C)C
InChI
InChI=1S/C24H30N8O7S2/c1-5-6-13(22(35)38-8-12(2)3)9-39-23(36)18-14(7-27-31-26)10-40-21-17(20(34)32(18)21)29-19(33)16(30-37-4)15-11-41-24(25)28-15/h6,11-12,17,21H,5,7-10H2,1-4H3,(H2,25,28)(H,29,33)/b13-6-,30-16+/t17-,21-/m1/s1
InChIKey
FHPWLEQQFDSPCU-SVEZEBCVSA-N
Compound name
[(Z)-2-(2-methylpropoxycarbonyl)pent-2-enyl] (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

606.1679 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.17518 241.3
[M+Na]+ 629.15712 232.4
[M-H]- 605.16062 244.1
[M+NH4]+ 624.20172 234.7
[M+K]+ 645.13106 230.3
[M+H-H2O]+ 589.16516 225.6
[M+HCOO]- 651.16610 248.3
[M+CH3COO]- 665.18175 267.1
[M+Na-2H]- 627.14257 238.7
[M]+ 606.16735 249.3
[M]- 606.16845 249.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.