PubChemLite - Schembl29537944 (C38H40N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=CC=C(C=C4)C(=O)C)O

InChI

InChI=1S/C38H40N2O7/c1-26(41)30-13-17-33(18-14-30)46-24-37(44)39-32(21-28-9-5-3-6-10-28)23-36(43)35(22-29-11-7-4-8-12-29)40-38(45)25-47-34-19-15-31(16-20-34)27(2)42/h3-20,32,35-36,43H,21-25H2,1-2H3,(H,39,44)(H,40,45)/t32-,35-,36-/m0/s1

InChIKey

MJGQMGSQJRKUIY-PUBVIUOISA-N

Compound name

2-(4-acetylphenoxy)-N-[(2S,4S,5S)-5-[[2-(4-acetylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]acetamide

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]+	637.29085	253.3
[M+Na]+	659.27279	248.1
[M-H]-	635.27629	261.2
[M+NH4]+	654.31739	249.7
[M+K]+	675.24673	246.4
[M+H-H2O]+	619.28083	239.8
[M+HCOO]-	681.28177	266.8
[M+CH3COO]-	695.29742	270.6
[M+Na-2H]-	657.25824	246.5
[M]+	636.28302	254.6
[M]-	636.28412	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.29085

253.3

[M+Na]+

659.27279

248.1

[M-H]-

635.27629

261.2

[M+NH4]+

654.31739

249.7

[M+K]+

675.24673

246.4

[M+H-H2O]+

619.28083

239.8

[M+HCOO]-

681.28177

266.8

[M+CH3COO]-

695.29742

270.6

[M+Na-2H]-

657.25824

246.5

[M]+

636.28302

254.6

[M]-

636.28412

254.6

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

Schembl29537944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe