1329613-31-1 (C27H34N2O7)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NC1=CC(=C(C=C1)OCC(COC2=C(C=C(C=C2)NC(=O)CCC)C(=O)C)O)C(=O)C

InChI

InChI=1S/C27H34N2O7/c1-5-7-26(33)28-19-9-11-24(22(13-19)17(3)30)35-15-21(32)16-36-25-12-10-20(14-23(25)18(4)31)29-27(34)8-6-2/h9-14,21,32H,5-8,15-16H2,1-4H3,(H,28,33)(H,29,34)

InChIKey

DSBONHQVMSZXNU-UHFFFAOYSA-N

Compound name

N-[3-acetyl-4-[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropoxy]phenyl]butanamide

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]+	499.243876	221.5
[M+Na]+	521.225818	222.2
[M-H]-	497.229324	225.5
[M+NH4]+	516.270423	226.2
[M+K]+	537.199758	220.8
[M+H-H2O]+	481.233860	211.3
[M+HCOO]-	543.234801	238.8
[M+CH3COO]-	557.250451	248.4
[M+Na-2H]-	519.211266	215.2
[M]+	498.23605142	227.1
[M]-	498.23714858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.243876

221.5

[M+Na]+

521.225818

222.2

[M-H]-

497.229324

225.5

[M+NH4]+

516.270423

226.2

[M+K]+

537.199758

220.8

[M+H-H2O]+

481.233860

211.3

[M+HCOO]-

543.234801

238.8

[M+CH3COO]-

557.250451

248.4

[M+Na-2H]-

519.211266

215.2

[M]+

498.23605142

227.1

[M]-

498.23714858

227.1

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

1329613-31-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe