PubChemLite - Enantiomer of ag1284 (C39H52N2O5)

Structural Information

Molecular Formula

SMILES

CCC1(CCCC1)N(CCO)C(=O)C2=CC=CC=C2CCC(CC3=C(C=C(C=C3)C)C(=O)N(CCO)C(C)(C)C4=CC=CC=C4)O

InChI

InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3

InChIKey

MBNPLZRTGOAFGX-UHFFFAOYSA-N

Compound name

2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide

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]+	629.39491	256.2
[M+Na]+	651.37685	251.7
[M-H]-	627.38035	264.6
[M+NH4]+	646.42145	258.2
[M+K]+	667.35079	249.2
[M+H-H2O]+	611.38489	245.8
[M+HCOO]-	673.38583	267.5
[M+CH3COO]-	687.40148	270.4
[M+Na-2H]-	649.36230	248.5
[M]+	628.38708	256.6
[M]-	628.38818	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.39491

256.2

[M+Na]+

651.37685

251.7

[M-H]-

627.38035

264.6

[M+NH4]+

646.42145

258.2

[M+K]+

667.35079

249.2

[M+H-H2O]+

611.38489

245.8

[M+HCOO]-

673.38583

267.5

[M+CH3COO]-

687.40148

270.4

[M+Na-2H]-

649.36230

248.5

[M]+

628.38708

256.6

[M]-

628.38818

256.6

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

Enantiomer of ag1284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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