CID 16061193

Monoanhydroescholtzxanthin

Structural Information

Molecular Formula
C40H52O
SMILES
CC\1=CC=CC(/C1=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/2\C(=C[C@@H](CC2(C)C)O)C)/C)/C)(C)C
InChI
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25+,38-26+/t36-/m0/s1
InChIKey
MSJNXGZSUAPJJA-HRHORWMMSA-N
Compound name
(1R,4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.4018 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.40908 234.8
[M+Na]+ 571.39102 236.1
[M-H]- 547.39452 236.9
[M+NH4]+ 566.43562 243.7
[M+K]+ 587.36496 224.2
[M+H-H2O]+ 531.39906 228.6
[M+HCOO]- 593.40000 243.0
[M+CH3COO]- 607.41565 254.1
[M+Na-2H]- 569.37647 221.9
[M]+ 548.40125 231.0
[M]- 548.40235 231.0
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.