CID 134812582

Cholesteryl 24-methyl pentacosanoate

Structural Information

Molecular Formula
C53H96O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(C)C)C)C
InChI
InChI=1S/C53H96O2/c1-42(2)29-26-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-27-32-51(54)55-46-37-39-52(6)45(41-46)33-34-47-49-36-35-48(44(5)31-28-30-43(3)4)53(49,7)40-38-50(47)52/h33,42-44,46-50H,8-32,34-41H2,1-7H3/t44-,46+,47+,48-,49+,50+,52+,53-/m1/s1
InChIKey
KVHFKJUFKACKNU-GEBOYSNOSA-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] 24-methylpentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.741 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.74828 314.1
[M+Na]+ 787.73022 303.1
[M-H]- 763.73372 310.0
[M+NH4]+ 782.77482 317.2
[M+K]+ 803.70416 293.6
[M+H-H2O]+ 747.73826 303.6
[M+HCOO]- 809.73920 308.4
[M+CH3COO]- 823.75485 301.4
[M+Na-2H]- 785.71567 293.5
[M]+ 764.74045 315.6
[M]- 764.74155 315.6
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.