PubChemLite - Compound 11d [pmid: 23981898] (C27H36F4N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=CC(=C1)CN[C@H]2C[S@](=O)C[C@H]([C@@H]2O)CC3=CC(=C(C(=C3)F)N)O[C@H](COC)C(F)(F)F

InChI

InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1

InChIKey

FIUDDEQHPBHZBI-XPLIUGCLSA-N

Compound name

(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

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]+	561.24048	231.4
[M+Na]+	583.22242	234.3
[M-H]-	559.22592	232.4
[M+NH4]+	578.26702	234.7
[M+K]+	599.19636	228.4
[M+H-H2O]+	543.23046	218.6
[M+HCOO]-	605.23140	235.4
[M+CH3COO]-	619.24705	255.7
[M+Na-2H]-	581.20787	225.2
[M]+	560.23265	227.7
[M]-	560.23375	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.24048

231.4

[M+Na]+

583.22242

234.3

[M-H]-

559.22592

232.4

[M+NH4]+

578.26702

234.7

[M+K]+

599.19636

228.4

[M+H-H2O]+

543.23046

218.6

[M+HCOO]-

605.23140

235.4

[M+CH3COO]-

619.24705

255.7

[M+Na-2H]-

581.20787

225.2

[M]+

560.23265

227.7

[M]-

560.23375

227.7

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

Compound 11d [pmid: 23981898]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe