CID 131751220

Arachisprenol 12

Structural Information

Molecular Formula
C60H98O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41-,58-43-,59-45+,60-47+
InChIKey
BDMCAOBQLHJGBE-IMJPMKAYSA-N
Compound name
(2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

834.7618 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.76908 308.6
[M+Na]+ 857.75102 312.5
[M+NH4]+ 852.79562 313.8
[M+K]+ 873.72496 314.8
[M-H]- 833.75452 302.9
[M+Na-2H]- 855.73647 307.0
[M]+ 834.76125 308.6
[M]- 834.76235 308.6
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

patents stripe