PubChemLite - 23128-74-7 (C40H64N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)

InChIKey

OKOBUGCCXMIKDM-UHFFFAOYSA-N

Compound name

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide

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]+	637.49391	263.5
[M+Na]+	659.47585	262.4
[M-H]-	635.47935	265.6
[M+NH4]+	654.52045	236.9
[M+K]+	675.44979	258.8
[M+H-H2O]+	619.48389	255.3
[M+HCOO]-	681.48483	246.9
[M+CH3COO]-	695.50048	277.2
[M+Na-2H]-	657.46130	258.6
[M]+	636.48608	269.3
[M]-	636.48718	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.49391

263.5

[M+Na]+

659.47585

262.4

[M-H]-

635.47935

265.6

[M+NH4]+

654.52045

236.9

[M+K]+

675.44979

258.8

[M+H-H2O]+

619.48389

255.3

[M+HCOO]-

681.48483

246.9

[M+CH3COO]-

695.50048

277.2

[M+Na-2H]-

657.46130

258.6

[M]+

636.48608

269.3

[M]-

636.48718

269.3

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

23128-74-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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