CID 6475969

Vrc3812

Structural Information

Molecular Formula
C26H27FN2O6S
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)C4CCS(=O)CC4)F
InChI
InChI=1S/C26H27FN2O6S/c1-17(30)34-21-6-2-18(3-7-21)4-9-25(31)28-15-22-16-29(26(32)35-22)20-5-8-23(24(27)14-20)19-10-12-36(33)13-11-19/h2-9,14,19,22H,10-13,15-16H2,1H3,(H,28,31)/b9-4+/t19?,22-,36?/m0/s1
InChIKey
OXAHYMJNESRYIO-GTXFKGDDSA-N
Compound name
[4-[(E)-3-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.1574 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.16468 222.1
[M+Na]+ 537.14662 225.3
[M-H]- 513.15012 231.8
[M+NH4]+ 532.19122 226.7
[M+K]+ 553.12056 221.0
[M+H-H2O]+ 497.15466 211.6
[M+HCOO]- 559.15560 231.6
[M+CH3COO]- 573.17125 242.0
[M+Na-2H]- 535.13207 214.6
[M]+ 514.15685 221.6
[M]- 514.15795 221.6
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.