CID 70699303

20:0 campesteryl ester

Structural Information

Molecular Formula
C48H86O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C48H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h28,37-39,41-45H,8-27,29-36H2,1-7H3/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
XJTGNNSGXLFCNW-WQFSEJNKSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.6628 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.67008 294.8
[M+Na]+ 717.65202 286.0
[M-H]- 693.65552 292.0
[M+NH4]+ 712.69662 301.0
[M+K]+ 733.62596 277.4
[M+H-H2O]+ 677.66006 285.0
[M+HCOO]- 739.66100 290.9
[M+CH3COO]- 753.67665 288.3
[M+Na-2H]- 715.63747 276.5
[M]+ 694.66225 294.9
[M]- 694.66335 294.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.