PubChemLite - Biomed 101 (C28H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)

InChIKey

ZVVCSBSDFGYRCB-UHFFFAOYSA-N

Compound name

7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic 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]+	485.25338	220.2
[M+Na]+	507.23532	223.7
[M-H]-	483.23882	225.7
[M+NH4]+	502.27992	226.5
[M+K]+	523.20926	221.9
[M+H-H2O]+	467.24336	210.2
[M+HCOO]-	529.24430	233.5
[M+CH3COO]-	543.25995	242.1
[M+Na-2H]-	505.22077	216.4
[M]+	484.24555	228.3
[M]-	484.24665	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25338

220.2

[M+Na]+

507.23532

223.7

[M-H]-

483.23882

225.7

[M+NH4]+

502.27992

226.5

[M+K]+

523.20926

221.9

[M+H-H2O]+

467.24336

210.2

[M+HCOO]-

529.24430

233.5

[M+CH3COO]-

543.25995

242.1

[M+Na-2H]-

505.22077

216.4

[M]+

484.24555

228.3

[M]-

484.24665

228.3

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

Biomed 101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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