PubChemLite - 2-{5-[3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid (C33H31NO5)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)OCCCOC4=CC5=C(C=C4)N(C=C5)CC(=O)O

InChI

InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)

InChIKey

ZXWVCCFKIRBLDP-UHFFFAOYSA-N

Compound name

2-[5-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropoxy]indol-1-yl]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]+	522.22748	231.2
[M+Na]+	544.20942	236.2
[M-H]-	520.21292	239.5
[M+NH4]+	539.25402	237.5
[M+K]+	560.18336	229.7
[M+H-H2O]+	504.21746	219.2
[M+HCOO]-	566.21840	247.3
[M+CH3COO]-	580.23405	245.5
[M+Na-2H]-	542.19487	229.2
[M]+	521.21965	237.7
[M]-	521.22075	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.22748

231.2

[M+Na]+

544.20942

236.2

[M-H]-

520.21292

239.5

[M+NH4]+

539.25402

237.5

[M+K]+

560.18336

229.7

[M+H-H2O]+

504.21746

219.2

[M+HCOO]-

566.21840

247.3

[M+CH3COO]-

580.23405

245.5

[M+Na-2H]-

542.19487

229.2

[M]+

521.21965

237.7

[M]-

521.22075

237.7

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

2-{5-[3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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