PubChemLite - 243670-14-6 (C36H26O8)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C4=C(C=C(C=C4)OCCCC(=O)O)C(=O)C5=CC=CC(=C53)C6=C2C(=C1)C(=O)C7=C6C=CC(=C7)OCCCC(=O)O

InChI

InChI=1S/C36H26O8/c37-29(38)9-3-15-43-19-12-14-22-27(17-19)35(41)25-7-1-5-23-31-21-13-11-20(44-16-4-10-30(39)40)18-28(21)36(42)26-8-2-6-24(34(26)31)32(22)33(23)25/h1-2,5-8,11-14,17-18H,3-4,9-10,15-16H2,(H,37,38)(H,39,40)

InChIKey

XZWIRUDAKQRKFW-UHFFFAOYSA-N

Compound name

4-[[19-(3-carboxypropoxy)-9,22-dioxo-6-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaenyl]oxy]butanoic 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]+	587.17008	239.6
[M+Na]+	609.15202	245.9
[M-H]-	585.15552	244.0
[M+NH4]+	604.19662	245.7
[M+K]+	625.12596	241.9
[M+H-H2O]+	569.16006	225.2
[M+HCOO]-	631.16100	249.4
[M+CH3COO]-	645.17665	244.3
[M+Na-2H]-	607.13747	244.5
[M]+	586.16225	251.2
[M]-	586.16335	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.17008

239.6

[M+Na]+

609.15202

245.9

[M-H]-

585.15552

244.0

[M+NH4]+

604.19662

245.7

[M+K]+

625.12596

241.9

[M+H-H2O]+

569.16006

225.2

[M+HCOO]-

631.16100

249.4

[M+CH3COO]-

645.17665

244.3

[M+Na-2H]-

607.13747

244.5

[M]+

586.16225

251.2

[M]-

586.16335

251.2

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

243670-14-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe