CID 171119399

Braunixanthin 2

Structural Information

Molecular Formula
C112H180O8
SMILES
CCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCC1=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/C112H180O8/c1-26-27-28-44-48-63-101(118-104-82-110(20,21)100(96(17)107(104)113)72-66-88(9)60-53-58-86(7)56-51-50-55-85(6)57-52-59-87(8)65-71-99-95(16)61-54-77-109(99,18)19)102(64-49-46-43-41-39-37-35-33-31-29-30-32-34-36-38-40-42-45-47-62-97-80-98(116-24)81-103(117-25)108(97)114)120-112(23,79-76-94(15)92(13)70-68-90(11)84(4)5)106-74-73-105(119-106)111(22,115)78-75-93(14)91(12)69-67-89(10)83(2)3/h50-53,55-60,65-66,71-72,80-81,89-90,93-94,101-102,104-106,114-115H,2,4,12-13,26-49,54,61-64,67-70,73-79,82H2,1,3,5-11,14-25H3/b51-50+,57-52+,58-53+,71-65+,72-66+,85-55+,86-56+,87-59+,88-60+
InChIKey
PXKODJFDSGMEKS-IQZPHRKQSA-N
Compound name
6-[30-(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]oxytriacontan-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

1653.3678 Da
Monoisotopic Mass

38.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1654.3751 369.8
[M+Na]+ 1676.3570 381.6
[M-H]- 1652.3605 373.2
[M+NH4]+ 1671.4016 399.3
[M+K]+ 1692.3310 405.4
[M+H-H2O]+ 1636.3651 375.3
[M+HCOO]- 1698.3660 355.2
[M+CH3COO]- 1712.3817 424.4
[M+Na-2H]- 1674.3425 352.7
[M]+ 1653.3673 392.3
[M]- 1653.3683 392.3
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.