CID 171120369

Ii-dihydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)-menaquinone-6

Structural Information

Molecular Formula
C51H74O2
SMILES
CC1=CCCC(C1CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C)CCC/C(=C/CC2=C(C(=O)C3=CC=CC=C3C2=O)C)/C)/C)/C)/C)/C)(C)C
InChI
InChI=1S/C51H74O2/c1-37(19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)33-35-48-43(7)29-18-36-51(48,9)10)21-14-23-39(3)25-16-27-41(5)32-34-45-44(8)49(52)46-30-11-12-31-47(46)50(45)53/h11-12,20-21,24,28-32,39,48H,13-19,22-23,25-27,33-36H2,1-10H3/b37-21+,38-20+,40-24+,41-32+,42-28+
InChIKey
LGCDFVWXLWUZCT-KFSYZHQCSA-N
Compound name
2-[(2E,10E,14E,18E,22E)-3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-2,10,14,18,22-pentaenyl]-3-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.5689 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.57618 288.1
[M+Na]+ 741.55812 283.5
[M-H]- 717.56162 289.4
[M+NH4]+ 736.60272 288.5
[M+K]+ 757.53206 273.1
[M+H-H2O]+ 701.56616 278.0
[M+HCOO]- 763.56710 290.5
[M+CH3COO]- 777.58275 294.9
[M+Na-2H]- 739.54357 268.4
[M]+ 718.56835 290.4
[M]- 718.56945 290.4
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

No patent data available for this compound.