PubChemLite - Ap1867 (C38H47NO11)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O

InChI

InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1

InChIKey

XCCRAOPQCACRFC-OIFRRMEBSA-N

Compound name

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

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]+	694.32222	261.2
[M+Na]+	716.30416	269.5
[M+NH4]+	711.34876	260.8
[M+K]+	732.27810	266.6
[M-H]-	692.30766	263.6
[M+Na-2H]-	714.28961	263.7
[M]+	693.31439	262.5
[M]-	693.31549	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.32222

261.2

[M+Na]+

716.30416

269.5

[M+NH4]+

711.34876

260.8

[M+K]+

732.27810

266.6

[M-H]-

692.30766

263.6

[M+Na-2H]-

714.28961

263.7

[M]+

693.31439

262.5

[M]-

693.31549

262.5

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

Ap1867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe