CID 66646265

Cholesteryl hydroxystearate

Structural Information

Molecular Formula
C45H80O3
SMILES
CCCCCCC(CCCCCCCCCCC(=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)CCCC(C)C)C)C)O
InChI
InChI=1S/C45H80O3/c1-7-8-9-16-22-37(46)23-17-14-12-10-11-13-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h25,34-35,37-42,46H,7-24,26-33H2,1-6H3/t35-,37?,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
XKMYWNHZAQUEPY-YZGJEOKZSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8516
Patents

668.6107 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.61798 284.8
[M+Na]+ 691.59992 276.8
[M-H]- 667.60342 281.5
[M+NH4]+ 686.64452 291.5
[M+K]+ 707.57386 269.1
[M+H-H2O]+ 651.60796 276.1
[M+HCOO]- 713.60890 280.7
[M+CH3COO]- 727.62455 280.0
[M+Na-2H]- 689.58537 268.3
[M]+ 668.61015 283.9
[M]- 668.61125 283.9
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

patents stripe