CID 45479429

Menaquinol-13

Structural Information

Molecular Formula
C76H114O2
SMILES
CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O
InChI
InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+
InChIKey
ZLHYYDGAQJJTJL-HWRCDASFSA-N
Compound name
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

1058.8818 Da
Monoisotopic Mass

27.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.8891 352.1
[M+Na]+ 1081.8710 353.6
[M+NH4]+ 1076.9156 354.5
[M+K]+ 1097.8450 357.1
[M-H]- 1057.8745 345.4
[M+Na-2H]- 1079.8565 346.6
[M]+ 1058.8813 351.4
[M]- 1058.8823 351.4
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

patents stripe