CID 6478921

[dimethyl-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl][?]yl] octadecanoate

Structural Information

Molecular Formula
C46H78O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C35C=CC2(C1)OO5)[C@H](C)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(47)48-38-28-31-44(7)41-29-30-43(6)39(37(5)25-24-36(4)35(2)3)26-27-40(43)46(41)33-32-45(44,34-38)49-50-46/h24-25,32-33,35-41H,8-23,26-31,34H2,1-7H3/b25-24+/t36-,37+,38-,39+,40?,41?,43+,44+,45?,46?/m0/s1
InChIKey
AAVOORLCDILPHX-VDRFTHHLSA-N
Compound name
[(5R,6R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.59 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.59728 278.5
[M+Na]+ 717.57922 270.3
[M-H]- 693.58272 274.0
[M+NH4]+ 712.62382 287.6
[M+K]+ 733.55316 265.2
[M+H-H2O]+ 677.58726 266.6
[M+HCOO]- 739.58820 267.2
[M+CH3COO]- 753.60385 284.7
[M+Na-2H]- 715.56467 269.0
[M]+ 694.58945 281.8
[M]- 694.59055 281.8
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.