CID 171119398

Braunixanthin 1

Structural Information

Molecular Formula
C110H176O8
SMILES
CCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O)OC(C)(CCC(C)C(=C)CCC(C)C(=C)C)C2CCC(O2)C(C)(CCC(C)C(=C)CCC(C)C(=C)C)O)OC3CC(C(=C(C3=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C4=C(CCCC4(C)C)C)/C)/C)(C)C
InChI
InChI=1S/C110H176O8/c1-26-27-28-42-46-61-99(116-102-80-108(20,21)98(94(17)105(102)111)70-64-86(9)58-51-56-84(7)54-49-48-53-83(6)55-50-57-85(8)63-69-97-93(16)59-52-75-107(97,18)19)100(62-47-44-41-39-37-35-33-31-29-30-32-34-36-38-40-43-45-60-95-78-96(114-24)79-101(115-25)106(95)112)118-110(23,77-74-92(15)90(13)68-66-88(11)82(4)5)104-72-71-103(117-104)109(22,113)76-73-91(14)89(12)67-65-87(10)81(2)3/h48-51,53-58,63-64,69-70,78-79,87-88,91-92,99-100,102-104,112-113H,2,4,12-13,26-47,52,59-62,65-68,71-77,80H2,1,3,5-11,14-25H3/b49-48+,55-50+,56-51+,69-63+,70-64+,83-53+,84-54+,85-57+,86-58+
InChIKey
KZGAYNQLIQUYHL-ZSDMINCTSA-N
Compound name
6-[28-(2-hydroxy-3,5-dimethoxyphenyl)-9-[2-[5-(2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl)oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxyoctacosan-8-yl]oxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1625.3365 Da
Monoisotopic Mass

37.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1626.3438 366.7
[M+Na]+ 1648.3257 378.7
[M-H]- 1624.3292 370.7
[M+NH4]+ 1643.3703 396.2
[M+K]+ 1664.2997 401.9
[M+H-H2O]+ 1608.3338 372.2
[M+HCOO]- 1670.3347 352.6
[M+CH3COO]- 1684.3504 421.6
[M+Na-2H]- 1646.3112 349.9
[M]+ 1625.3360 388.4
[M]- 1625.3370 388.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.