PubChemLite - 72828-81-0 (C30H42ClNO6)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC(=C(C(=C1O)Cl)C)OCC(=O)OC)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C30H42ClNO6/c1-10-22(38-23-14-13-19(29(5,6)11-2)15-20(23)30(7,8)12-3)28(35)32-21-16-24(37-17-25(33)36-9)18(4)26(31)27(21)34/h13-16,22,34H,10-12,17H2,1-9H3,(H,32,35)

InChIKey

PRZCTPIHLBDTIE-UHFFFAOYSA-N

Compound name

methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-4-hydroxy-2-methylphenoxy]acetate

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]+	548.27738	232.2
[M+Na]+	570.25932	236.2
[M-H]-	546.26282	237.2
[M+NH4]+	565.30392	237.9
[M+K]+	586.23326	233.3
[M+H-H2O]+	530.26736	224.8
[M+HCOO]-	592.26830	241.7
[M+CH3COO]-	606.28395	255.7
[M+Na-2H]-	568.24477	227.5
[M]+	547.26955	243.4
[M]-	547.27065	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.27738

232.2

[M+Na]+

570.25932

236.2

[M-H]-

546.26282

237.2

[M+NH4]+

565.30392

237.9

[M+K]+

586.23326

233.3

[M+H-H2O]+

530.26736

224.8

[M+HCOO]-

592.26830

241.7

[M+CH3COO]-

606.28395

255.7

[M+Na-2H]-

568.24477

227.5

[M]+

547.26955

243.4

[M]-

547.27065

243.4

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

72828-81-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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