CID 171120367

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

Structural Information

Molecular Formula
C51H76O3
SMILES
CC1=CCCC(C1CC/C(=C/CC/C(=C/CC/C(=C/CCC(C)CCCC(C)CCC/C(=C/CC23C(=O)C4=CC=CC=C4C(=O)C2(O3)C)/C)/C)/C)/C)(C)C
InChI
InChI=1S/C51H76O3/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/h11-12,19,23,27,29-31,34,38,40,46H,13-18,20-22,24-26,28,32-33,35-36H2,1-10H3/b37-19+,39-23+,41-27+,42-34+
InChIKey
ZKSNRFJLHIBSNA-CBXMNLCTSA-N
Compound name
1a-[(2E,14E,18E,22E)-3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-2,14,18,22-tetraenyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.57947 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.58675 279.3
[M+Na]+ 759.56869 276.9
[M-H]- 735.57219 282.1
[M+NH4]+ 754.61329 278.2
[M+K]+ 775.54263 271.3
[M+H-H2O]+ 719.57673 272.0
[M+HCOO]- 781.57767 278.6
[M+CH3COO]- 795.59332 293.8
[M+Na-2H]- 757.55414 265.8
[M]+ 736.57892 287.2
[M]- 736.58002 287.2
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.