CID 69166931

Sitostanyl-16:0

Structural Information

Molecular Formula
C45H82O2
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](CC)C(C)C)C)C
InChI
InChI=1S/C45H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h34-42H,8-33H2,1-7H3/t35-,36-,37+,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
QXDOCEWFNOQOEP-HQVNQYTDSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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
2
Annotation Hits

0
References

7
Patents

654.6315 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.63878 283.3
[M+Na]+ 677.62072 275.0
[M-H]- 653.62422 280.9
[M+NH4]+ 672.66532 291.3
[M+K]+ 693.59466 267.1
[M+H-H2O]+ 637.62876 274.3
[M+HCOO]- 699.62970 279.1
[M+CH3COO]- 713.64535 280.7
[M+Na-2H]- 675.60617 265.7
[M]+ 654.63095 281.1
[M]- 654.63205 281.1
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