181046-82-2 (C40H58O5)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C3(C(CC(CC3(C)O)O)(C)C)O

InChI

InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

VIOJJXRZEGPFSJ-DKLMTRRASA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

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]+	619.435676	242.1
[M+Na]+	641.417618	244.4
[M-H]-	617.421124	240.2
[M+NH4]+	636.462223	257.3
[M+K]+	657.391558	235.5
[M+H-H2O]+	601.425660	244.1
[M+HCOO]-	663.426601	241.8
[M+CH3COO]-	677.442251	255.2
[M+Na-2H]-	639.403066	234.6
[M]+	618.42785142	240.7
[M]-	618.42894858	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.435676

242.1

[M+Na]+

641.417618

244.4

[M-H]-

617.421124

240.2

[M+NH4]+

636.462223

257.3

[M+K]+

657.391558

235.5

[M+H-H2O]+

601.425660

244.1

[M+HCOO]-

663.426601

241.8

[M+CH3COO]-

677.442251

255.2

[M+Na-2H]-

639.403066

234.6

[M]+

618.42785142

240.7

[M]-

618.42894858

240.7

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

181046-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe