CID 10326579

(5z,7e)-(3s)-9,10-seco-5,7,10(19)-cholestatriene-3-yl hexadecanoate

Structural Information

Molecular Formula
C43H74O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C1
InChI
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-42(44)45-39-29-26-35(4)38(33-39)28-27-37-24-21-32-43(6)40(30-31-41(37)43)36(5)23-20-22-34(2)3/h27-28,34,36,39-41H,4,7-26,29-33H2,1-3,5-6H3/b37-27+,38-28-/t36-,39+,40-,41+,43-/m1/s1
InChIKey
FURKZYNGFYQYCT-FYJQBVBESA-N
Compound name
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

622.5689 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57618 273.2
[M+Na]+ 645.55812 266.1
[M-H]- 621.56162 273.6
[M+NH4]+ 640.60272 279.0
[M+K]+ 661.53206 256.9
[M+H-H2O]+ 605.56616 264.1
[M+HCOO]- 667.56710 275.6
[M+CH3COO]- 681.58275 272.5
[M+Na-2H]- 643.54357 254.8
[M]+ 622.56835 270.9
[M]- 622.56945 270.9
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