PubChemLite - Dtxsid201107265 (C34H45NO5S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)SCCC(=O)O)O)C(C)(C)CC

InChI

InChI=1S/C34H45NO5S/c1-7-33(3,4)23-15-16-28(27(21-23)34(5,6)8-2)40-19-12-11-18-35-32(39)26-22-29(41-20-17-30(36)37)24-13-9-10-14-25(24)31(26)38/h9-10,13-16,21-22,38H,7-8,11-12,17-20H2,1-6H3,(H,35,39)(H,36,37)

InChIKey

HBJKLBVNFMJRCH-UHFFFAOYSA-N

Compound name

3-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

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]+	580.30908	245.4
[M+Na]+	602.29102	245.9
[M-H]-	578.29452	247.7
[M+NH4]+	597.33562	248.4
[M+K]+	618.26496	240.5
[M+H-H2O]+	562.29906	236.0
[M+HCOO]-	624.30000	251.3
[M+CH3COO]-	638.31565	259.1
[M+Na-2H]-	600.27647	242.2
[M]+	579.30125	252.9
[M]-	579.30235	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.30908

245.4

[M+Na]+

602.29102

245.9

[M-H]-

578.29452

247.7

[M+NH4]+

597.33562

248.4

[M+K]+

618.26496

240.5

[M+H-H2O]+

562.29906

236.0

[M+HCOO]-

624.30000

251.3

[M+CH3COO]-

638.31565

259.1

[M+Na-2H]-

600.27647

242.2

[M]+

579.30125

252.9

[M]-

579.30235

252.9

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

Dtxsid201107265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe