PubChemLite - 26110-32-7 (C33H47ClN2O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)CC(=O)C(C)(C)C)C(C)(C)CC

InChI

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

InChIKey

ITHPSMPRJDBHIR-UHFFFAOYSA-N

Compound name

N-[5-[4-[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	242.7
[M+Na]+	593.31167	244.4
[M-H]-	569.31517	248.1
[M+NH4]+	588.35627	247.4
[M+K]+	609.28561	240.0
[M+H-H2O]+	553.31971	234.7
[M+HCOO]-	615.32065	251.9
[M+CH3COO]-	629.33630	263.8
[M+Na-2H]-	591.29712	239.6
[M]+	570.32190	251.1
[M]-	570.32300	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.32973

242.7

[M+Na]+

593.31167

244.4

[M-H]-

569.31517

248.1

[M+NH4]+

588.35627

247.4

[M+K]+

609.28561

240.0

[M+H-H2O]+

553.31971

234.7

[M+HCOO]-

615.32065

251.9

[M+CH3COO]-

629.33630

263.8

[M+Na-2H]-

591.29712

239.6

[M]+

570.32190

251.1

[M]-

570.32300

251.1

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

26110-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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