CID 5486700

Ro-23-9424 free

Structural Information

Molecular Formula
C31H31F3N8O8S2
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\OC)/C6=CSC(=N6)N)SC4)C(=O)O)CCF)F
InChI
InChI=1S/C31H31F3N8O8S2/c1-39-5-7-40(8-6-39)24-17(33)9-15-23(19(24)34)41(4-3-32)10-16(25(15)43)30(48)50-11-14-12-51-28-21(27(45)42(28)22(14)29(46)47)37-26(44)20(38-49-2)18-13-52-31(35)36-18/h9-10,13,21,28H,3-8,11-12H2,1-2H3,(H2,35,36)(H,37,44)(H,46,47)/b38-20-/t21-,28-/m1/s1
InChIKey
IKYGJSBKPPIKJK-JDKVAZDPSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-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

23
References

3
Patents

764.16583 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.17311 265.8
[M+Na]+ 787.15505 273.7
[M-H]- 763.15855 261.0
[M+NH4]+ 782.19965 267.9
[M+K]+ 803.12899 260.6
[M+H-H2O]+ 747.16309 248.6
[M+HCOO]- 809.16403 268.9
[M+CH3COO]- 823.17968 294.3
[M+Na-2H]- 785.14050 275.6
[M]+ 764.16528 295.1
[M]- 764.16638 295.1
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

patents stripe