PubChemLite - Nsc648386 (C36H54O11)

Structural Information

Molecular Formula

SMILES

CCCCC1(CCC2(CCC(C(O2)C/C=C(/C)\C=C\C(C(C)/C=C/C(=O)O)O)C)OC1CC/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O

InChI

InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-9,11-12,15,23,26-30,37H,6-7,10,13-14,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,15-11+,24-9-,25-23+

InChIKey

WBKGGGSUUMPJST-PXGHNPTFSA-N

Compound name

(2E,6E,8Z)-10-[9-butyl-8-[(E)-4-carboxy-3-methylbut-3-enyl]-9-(3-carboxypropanoyloxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic 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]+	663.37392	238.9
[M+Na]+	685.35586	249.3
[M-H]-	661.35936	246.6
[M+NH4]+	680.40046	251.7
[M+K]+	701.32980	247.1
[M+H-H2O]+	645.36390	246.1
[M+HCOO]-	707.36484	247.2
[M+CH3COO]-	721.38049	266.4
[M+Na-2H]-	683.34131	228.8
[M]+	662.36609	238.2
[M]-	662.36719	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.37392

238.9

[M+Na]+

685.35586

249.3

[M-H]-

661.35936

246.6

[M+NH4]+

680.40046

251.7

[M+K]+

701.32980

247.1

[M+H-H2O]+

645.36390

246.1

[M+HCOO]-

707.36484

247.2

[M+CH3COO]-

721.38049

266.4

[M+Na-2H]-

683.34131

228.8

[M]+

662.36609

238.2

[M]-

662.36719

238.2

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

Nsc648386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe