CID 171120368

Ii-dihydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)2,3-epoxymenaquinone-6

Structural Information

Molecular Formula
C51H74O3
SMILES
CC1=CCCC(C1CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C)CCC/C(=C/CC23C(=O)C4=CC=CC=C4C(=O)C2(O3)C)/C)/C)/C)/C)/C)(C)C
InChI
InChI=1S/C51H74O3/c1-37(21-14-23-39(3)25-16-27-41(5)32-33-46-43(7)29-18-35-49(46,8)9)19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)34-36-51-48(53)45-31-12-11-30-44(45)47(52)50(51,10)54-51/h11-12,19,22-23,27,29-31,34,40,46H,13-18,20-21,24-26,28,32-33,35-36H2,1-10H3/b37-19+,38-22+,39-23+,41-27+,42-34+
InChIKey
YPKCONZYZANZNY-QVWGMCSTSA-N
Compound name
1a-[(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]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.5638 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.57108 278.0
[M+Na]+ 757.55302 276.0
[M-H]- 733.55652 280.9
[M+NH4]+ 752.59762 277.0
[M+K]+ 773.52696 269.8
[M+H-H2O]+ 717.56106 270.8
[M+HCOO]- 779.56200 277.6
[M+CH3COO]- 793.57765 292.8
[M+Na-2H]- 755.53847 264.6
[M]+ 734.56325 285.2
[M]- 734.56435 285.2
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.