CID 134812577

Campestanyl-16:0

Structural Information

Molecular Formula
C44H80O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3/t34-,35-,36+,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
XVIFXAAFEURGNL-HCVFKDEGSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

640.61584 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.62312 279.3
[M+Na]+ 663.60506 271.4
[M-H]- 639.60856 277.1
[M+NH4]+ 658.64966 287.9
[M+K]+ 679.57900 263.7
[M+H-H2O]+ 623.61310 270.4
[M+HCOO]- 685.61404 275.4
[M+CH3COO]- 699.62969 278.0
[M+Na-2H]- 661.59051 262.1
[M]+ 640.61529 276.8
[M]- 640.61639 276.8
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

patents stripe