CID 70699321

20:2 campesteryl ester

Structural Information

Molecular Formula
C48H82O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C48H82O2/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/h12-13,15-16,28,37-39,41-45H,8-11,14,17-27,29-36H2,1-7H3/b13-12-,16-15-/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
JMZUXJNBQPJJAT-CKSJQWPNSA-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] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.6315 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.63878 292.0
[M+Na]+ 713.62072 284.0
[M-H]- 689.62422 289.5
[M+NH4]+ 708.66532 298.5
[M+K]+ 729.59466 274.3
[M+H-H2O]+ 673.62876 282.5
[M+HCOO]- 735.62970 288.6
[M+CH3COO]- 749.64535 286.1
[M+Na-2H]- 711.60617 273.9
[M]+ 690.63095 290.6
[M]- 690.63205 290.6
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.