CID 171118922

2'-hydroxyflexixanthin trimethyl ether

Structural Information

Molecular Formula
C43H60O4
SMILES
CC1=C(C(CC(C1=O)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)OC)OC)/C)/C
InChI
InChI=1S/C43H60O4/c1-32(21-16-23-34(3)24-18-26-36(5)28-30-40(46-12)43(9,10)47-13)19-14-15-20-33(2)22-17-25-35(4)27-29-38-37(6)41(44)39(45-11)31-42(38,7)8/h14-30,39-40H,31H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,32-19+,33-20+,34-23+,35-25+,36-26+
InChIKey
ZUECSZNFGDSAJE-WADUVYEXSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23,24-dimethoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.44916 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.45644 248.0
[M+Na]+ 663.43838 261.8
[M-H]- 639.44188 250.4
[M+NH4]+ 658.48298 262.9
[M+K]+ 679.41232 263.4
[M+H-H2O]+ 623.44642 250.0
[M+HCOO]- 685.44736 257.2
[M+CH3COO]- 699.46301 272.8
[M+Na-2H]- 661.42383 239.1
[M]+ 640.44861 248.8
[M]- 640.44971 248.8
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.