PubChemLite - Siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein) (C52H76O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C

InChI

InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1

InChIKey

UERRVASYDCUNEJ-SLVWFMFBSA-N

Compound name

[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate

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]+	781.57658	271.1
[M+Na]+	803.55852	282.1
[M-H]-	779.56202	269.4
[M+NH4]+	798.60312	281.1
[M+K]+	819.53246	284.3
[M+H-H2O]+	763.56656	272.9
[M+HCOO]-	825.56750	277.3
[M+CH3COO]-	839.58315	296.0
[M+Na-2H]-	801.54397	257.6
[M]+	780.56875	268.2
[M]-	780.56985	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.57658

271.1

[M+Na]+

803.55852

282.1

[M-H]-

779.56202

269.4

[M+NH4]+

798.60312

281.1

[M+K]+

819.53246

284.3

[M+H-H2O]+

763.56656

272.9

[M+HCOO]-

825.56750

277.3

[M+CH3COO]-

839.58315

296.0

[M+Na-2H]-

801.54397

257.6

[M]+

780.56875

268.2

[M]-

780.56985

268.2

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

Siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe