PubChemLite - Srx246 (C42H49N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC=C1)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7

InChI

InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1

InChIKey

FJUKOXWSIGULLE-JVOQCOEYSA-N

Compound name

(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[(1R)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	704.38063	262.1
[M+Na]+	726.36257	253.8
[M-H]-	702.36607	272.8
[M+NH4]+	721.40717	245.5
[M+K]+	742.33651	252.7
[M+H-H2O]+	686.37061	239.5
[M+HCOO]-	748.37155	261.2
[M+CH3COO]-	762.38720	259.3
[M+Na-2H]-	724.34802	247.6
[M]+	703.37280	259.1
[M]-	703.37390	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.38063

262.1

[M+Na]+

726.36257

253.8

[M-H]-

702.36607

272.8

[M+NH4]+

721.40717

245.5

[M+K]+

742.33651

252.7

[M+H-H2O]+

686.37061

239.5

[M+HCOO]-

748.37155

261.2

[M+CH3COO]-

762.38720

259.3

[M+Na-2H]-

724.34802

247.6

[M]+

703.37280

259.1

[M]-

703.37390

259.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Srx246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe