CID 21580601

(22e)-5alpha-ergosta-7,22-diene-3beta,5,6beta-triol 6-oleate

Structural Information

Molecular Formula
C46H78O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=C2[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/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/b16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
InChIKey
XEMBVLIEIXDXDY-WIBAKRLDSA-N
Compound name
[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.59 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.59728 284.4
[M+Na]+ 717.57922 278.4
[M-H]- 693.58272 280.2
[M+NH4]+ 712.62382 291.7
[M+K]+ 733.55316 270.1
[M+H-H2O]+ 677.58726 277.5
[M+HCOO]- 739.58820 279.1
[M+CH3COO]- 753.60385 281.0
[M+Na-2H]- 715.56467 269.2
[M]+ 694.58945 283.2
[M]- 694.59055 283.2
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.