PubChemLite - Hydroxyethylene sulfone 17e (C30H31BrCl2FNO5S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](OC1)C(=O)N[C@@H](CC2=CC(=CC=C2)Br)[C@@H](C[C@H](CCC3=C(C=C(C=C3)Cl)Cl)S(=O)(=O)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C30H31BrCl2FNO5S/c31-21-4-1-3-19(15-21)16-27(35-30(37)29-5-2-14-40-29)28(36)18-25(11-7-20-6-8-22(32)17-26(20)33)41(38,39)24-12-9-23(34)10-13-24/h1,3-4,6,8-10,12-13,15,17,25,27-29,36H,2,5,7,11,14,16,18H2,(H,35,37)/t25-,27-,28+,29+/m0/s1

InChIKey

LYWBGGSQPWBNEU-ANHREMPLSA-N

Compound name

(2R)-N-[(2S,3R,5S)-1-(3-bromophenyl)-7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxyheptan-2-yl]oxolane-2-carboxamide

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]+	686.05403	241.7
[M+Na]+	708.03597	247.2
[M-H]-	684.03947	253.0
[M+NH4]+	703.08057	246.3
[M+K]+	724.00991	234.6
[M+H-H2O]+	668.04401	240.2
[M+HCOO]-	730.04495	239.8
[M+CH3COO]-	744.06060	258.0
[M+Na-2H]-	706.02142	236.8
[M]+	685.04620	264.5
[M]-	685.04730	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.05403

241.7

[M+Na]+

708.03597

247.2

[M-H]-

684.03947

253.0

[M+NH4]+

703.08057

246.3

[M+K]+

724.00991

234.6

[M+H-H2O]+

668.04401

240.2

[M+HCOO]-

730.04495

239.8

[M+CH3COO]-

744.06060

258.0

[M+Na-2H]-

706.02142

236.8

[M]+

685.04620

264.5

[M]-

685.04730

264.5

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

Hydroxyethylene sulfone 17e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe