PubChemLite - 111244-14-5 (C35H48N2O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=C(C3=C(C=C2)C(=CC=C3)NC(=O)OCC(C)C)O)C(C)(C)CC

InChI

InChI=1S/C35H48N2O5/c1-9-34(5,6)24-15-18-30(28(21-24)35(7,8)10-2)41-20-12-19-36-32(39)27-17-16-25-26(31(27)38)13-11-14-29(25)37-33(40)42-22-23(3)4/h11,13-18,21,23,38H,9-10,12,19-20,22H2,1-8H3,(H,36,39)(H,37,40)

InChIKey

CTVXKQSEDRWIQJ-UHFFFAOYSA-N

Compound name

2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate

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]+	577.36358	248.1
[M+Na]+	599.34552	248.2
[M-H]-	575.34902	252.4
[M+NH4]+	594.39012	251.4
[M+K]+	615.31946	245.3
[M+H-H2O]+	559.35356	238.2
[M+HCOO]-	621.35450	260.2
[M+CH3COO]-	635.37015	265.9
[M+Na-2H]-	597.33097	245.2
[M]+	576.35575	254.2
[M]-	576.35685	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.36358

248.1

[M+Na]+

599.34552

248.2

[M-H]-

575.34902

252.4

[M+NH4]+

594.39012

251.4

[M+K]+

615.31946

245.3

[M+H-H2O]+

559.35356

238.2

[M+HCOO]-

621.35450

260.2

[M+CH3COO]-

635.37015

265.9

[M+Na-2H]-

597.33097

245.2

[M]+

576.35575

254.2

[M]-

576.35685

254.2

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

111244-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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