CID 21580602

3beta,5alpha-dihydroxy-(22e,24r)-ergosta-22-en-7-one-6beta-yl oleate

Structural Information

Molecular Formula
C46H78O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4([C@@]1(C[C@H](CC4)O)O)C)C)[C@H](C)/C=C/[C@H](C)C(C)C
InChI
InChI=1S/C46H78O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)51-43-42(49)41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(43,45)50/h15-16,24-25,33-39,41,43,47,50H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,38-,39-,41-,43+,44+,45+,46-/m0/s1
InChIKey
YEFGYSYQDJVEFQ-NFCNPGOKSA-N
Compound name
[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-7-oxo-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.5849 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.59218 283.9
[M+Na]+ 733.57412 277.9
[M-H]- 709.57762 279.5
[M+NH4]+ 728.61872 290.7
[M+K]+ 749.54806 270.2
[M+H-H2O]+ 693.58216 278.0
[M+HCOO]- 755.58310 277.5
[M+CH3COO]- 769.59875 284.3
[M+Na-2H]- 731.55957 268.3
[M]+ 710.58435 282.7
[M]- 710.58545 282.7
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.