CID 70699316

20:1 campesteryl ester

Structural Information

Molecular Formula
C48H84O2
SMILES
CCCCCCCC/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/C48H84O2/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/h15-16,28,37-39,41-45H,8-14,17-27,29-36H2,1-7H3/b16-15-/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
NVTYTOIVVYCWAI-DOCOAEOOSA-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] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.64716 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.65444 293.4
[M+Na]+ 715.63638 285.0
[M-H]- 691.63988 290.8
[M+NH4]+ 710.68098 299.8
[M+K]+ 731.61032 275.9
[M+H-H2O]+ 675.64442 283.8
[M+HCOO]- 737.64536 289.7
[M+CH3COO]- 751.66101 287.2
[M+Na-2H]- 713.62183 275.2
[M]+ 692.64661 292.8
[M]- 692.64771 292.8
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.