CID 15385341

2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3e)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Structural Information

Molecular Formula
C74H110O3
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C3(CCC2(C)C)OC(C(O3)(C)CCC(C)C(=C)CCC(C)C(=C)C)CC/C=C(\C)/CCC(C)C(=C)CCC(C)C(=C)C)C)/C)/C
InChI
InChI=1S/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+
InChIKey
RKCBSTGPKMXWBJ-LHTNFALLSA-N
Compound name
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.8455 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.852776 306.4
[M+Na]+ 1069.834718 328.1
[M-H]- 1045.838224 314.9
[M+NH4]+ 1064.879323 333.9
[M+K]+ 1085.808658 338.4
[M+H-H2O]+ 1029.842760 318.1
[M+HCOO]- 1091.843701 305.6
[M+CH3COO]- 1105.859351 348.4
[M+Na-2H]- 1067.820166 298.2
[M]+ 1046.84495142 311.8
[M]- 1046.84604858 311.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.