PubChemLite - Einecs 248-758-3 (C33H47ClN2O4)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC(=C(C=C1)Cl)NC(=O)CC(=O)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C33H47ClN2O4/c1-11-26(40-27-17-14-21(32(7,8)12-2)18-23(27)33(9,10)13-3)30(39)35-22-15-16-24(34)25(19-22)36-29(38)20-28(37)31(4,5)6/h14-19,26H,11-13,20H2,1-10H3,(H,35,39)(H,36,38)

InChIKey

ICYVXWDOPHKLQR-UHFFFAOYSA-N

Compound name

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide

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]+	571.32973	240.3
[M+Na]+	593.31167	241.7
[M-H]-	569.31517	245.8
[M+NH4]+	588.35627	245.0
[M+K]+	609.28561	238.1
[M+H-H2O]+	553.31971	232.7
[M+HCOO]-	615.32065	248.7
[M+CH3COO]-	629.33630	264.6
[M+Na-2H]-	591.29712	236.4
[M]+	570.32190	248.2
[M]-	570.32300	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.32973

240.3

[M+Na]+

593.31167

241.7

[M-H]-

569.31517

245.8

[M+NH4]+

588.35627

245.0

[M+K]+

609.28561

238.1

[M+H-H2O]+

553.31971

232.7

[M+HCOO]-

615.32065

248.7

[M+CH3COO]-

629.33630

264.6

[M+Na-2H]-

591.29712

236.4

[M]+

570.32190

248.2

[M]-

570.32300

248.2

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

Einecs 248-758-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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