CID 171120035

Deshydroxydecaprenoxanthin

Structural Information

Molecular Formula
C50H72O
SMILES
CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCC(C2(C)C)C/C=C(\C)/CO)C)/C)/C)(C)C)CC=C(C)C
InChI
InChI=1S/C50H72O/c1-37(2)24-30-45-32-28-43(8)47(49(45,10)11)34-26-40(5)22-16-20-38(3)18-14-15-19-39(4)21-17-23-41(6)27-35-48-44(9)29-33-46(50(48,12)13)31-25-42(7)36-51/h14-29,34-35,45-48,51H,30-33,36H2,1-13H3/b15-14+,20-16+,21-17+,34-26+,35-27+,38-18+,39-19+,40-22+,41-23+,42-25+
InChIKey
KLRUZCOWGGBNGT-DONKKUMZSA-N
Compound name
(E)-2-methyl-4-[4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.5583 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.56558 267.0
[M+Na]+ 711.54752 264.0
[M-H]- 687.55102 255.9
[M+NH4]+ 706.59212 268.2
[M+K]+ 727.52146 251.3
[M+H-H2O]+ 671.55556 261.1
[M+HCOO]- 733.55650 267.6
[M+CH3COO]- 747.57215 284.1
[M+Na-2H]- 709.53297 246.7
[M]+ 688.55775 263.8
[M]- 688.55885 263.8
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.