CID 146035630

14:1 cholesteryl ester-d7

Structural Information

Molecular Formula
C41H70O2
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](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)CCCCCCC/C=C\CCCC)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1/i2D3,3D3,31D
InChIKey
LAMGDJMPDNVWTB-MHKUVELWSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

601.58154 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.58882 275.0
[M+Na]+ 624.57076 268.3
[M-H]- 600.57426 273.0
[M+NH4]+ 619.61536 284.6
[M+K]+ 640.54470 260.3
[M+H-H2O]+ 584.57880 264.9
[M+HCOO]- 646.57974 272.5
[M+CH3COO]- 660.59539 268.9
[M+Na-2H]- 622.55621 267.7
[M]+ 601.58099 274.3
[M]- 601.58209 274.3
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.