PubChemLite - 141059-52-1 (C31H41NO7)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC2=C1OC(CC2)CCC(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)NC)OC)CC4CC4

InChI

InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)

InChIKey

YWYUQSGYKDEAMJ-UHFFFAOYSA-N

Compound name

3-[7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic 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]+	540.29558	227.6
[M+Na]+	562.27752	230.7
[M-H]-	538.28102	235.9
[M+NH4]+	557.32212	227.0
[M+K]+	578.25146	227.3
[M+H-H2O]+	522.28556	217.7
[M+HCOO]-	584.28650	241.2
[M+CH3COO]-	598.30215	254.1
[M+Na-2H]-	560.26297	224.0
[M]+	539.28775	237.1
[M]-	539.28885	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.29558

227.6

[M+Na]+

562.27752

230.7

[M-H]-

538.28102

235.9

[M+NH4]+

557.32212

227.0

[M+K]+

578.25146

227.3

[M+H-H2O]+

522.28556

217.7

[M+HCOO]-

584.28650

241.2

[M+CH3COO]-

598.30215

254.1

[M+Na-2H]-

560.26297

224.0

[M]+

539.28775

237.1

[M]-

539.28885

237.1

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

141059-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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