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]+ 1047.8528 306.4
[M+Na]+ 1069.8347 328.1
[M-H]- 1045.8382 314.9
[M+NH4]+ 1064.8793 333.9
[M+K]+ 1085.8087 338.4
[M+H-H2O]+ 1029.8428 318.1
[M+HCOO]- 1091.8437 305.6
[M+CH3COO]- 1105.8594 348.4
[M+Na-2H]- 1067.8202 298.2
[M]+ 1046.8450 311.8
[M]- 1046.8460 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.