CID 485769

Vrc3512

Structural Information

Molecular Formula
C20H22FN5O7S
SMILES
CC1=NC(=C(N1CCC(=O)OC)SC2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C)F)[N+](=O)[O-]
InChI
InChI=1S/C20H22FN5O7S/c1-11-23-18(26(30)31)19(24(11)7-6-17(28)32-3)34-16-5-4-13(8-15(16)21)25-10-14(33-20(25)29)9-22-12(2)27/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,22,27)/t14-/m0/s1
InChIKey
KRDLNSXUCUGSNN-AWEZNQCLSA-N
Compound name
methyl 3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]sulfanyl-2-methyl-4-nitroimidazol-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1224 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12968 213.5
[M+Na]+ 518.11162 218.1
[M-H]- 494.11512 220.2
[M+NH4]+ 513.15622 218.0
[M+K]+ 534.08556 211.4
[M+H-H2O]+ 478.11966 208.6
[M+HCOO]- 540.12060 226.3
[M+CH3COO]- 554.13625 233.8
[M+Na-2H]- 516.09707 210.1
[M]+ 495.12185 217.2
[M]- 495.12295 217.2
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.