CID 16061296

4-hydroxymyxol/ 4-oh-myxol/ (aphanizophyll)

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C(C(CC(C1O)O)(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)O)O)/C)/C
InChI
InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+
InChIKey
BOVRCQYBOHNUIF-YRNCWOPMSA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 229.5
[M+Na]+ 623.40707 239.0
[M-H]- 599.41057 230.4
[M+NH4]+ 618.45167 234.8
[M+K]+ 639.38101 240.2
[M+H-H2O]+ 583.41511 227.0
[M+HCOO]- 645.41605 232.5
[M+CH3COO]- 659.43170 256.9
[M+Na-2H]- 621.39252 218.8
[M]+ 600.41730 225.1
[M]- 600.41840 225.1
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.