Ro-25-4094 (C33H44O8)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC2=C1OCCC2=O)OCCCCCCC3=C(C(=CC=C3)OCCCCCC(=O)O)CCC(=O)O

InChI

InChI=1S/C33H44O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18H,2-9,11-12,15,17,19-23H2,1H3,(H,35,36)(H,37,38)

InChIKey

KLENIMLYAFNVOB-UHFFFAOYSA-N

Compound name

6-[2-(2-carboxyethyl)-3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic 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]+	569.310876	242.7
[M+Na]+	591.292818	242.4
[M-H]-	567.296324	245.3
[M+NH4]+	586.337423	244.1
[M+K]+	607.266758	239.2
[M+H-H2O]+	551.300860	231.6
[M+HCOO]-	613.301801	253.0
[M+CH3COO]-	627.317451	254.4
[M+Na-2H]-	589.278266	236.9
[M]+	568.30305142	250.9
[M]-	568.30414858	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.310876

242.7

[M+Na]+

591.292818

242.4

[M-H]-

567.296324

245.3

[M+NH4]+

586.337423

244.1

[M+K]+

607.266758

239.2

[M+H-H2O]+

551.300860

231.6

[M+HCOO]-

613.301801

253.0

[M+CH3COO]-

627.317451

254.4

[M+Na-2H]-

589.278266

236.9

[M]+

568.30305142

250.9

[M]-

568.30414858

250.9

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

Ro-25-4094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe