CID 71587470

Cholesteryl isostearyl carbonate

Structural Information

Molecular Formula
C46H82O3
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)OCCCCCCCCCCCCCCCC(C)C)C)C
InChI
InChI=1S/C46H82O3/c1-35(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-33-48-44(47)49-39-29-31-45(6)38(34-39)25-26-40-42-28-27-41(37(5)24-21-23-36(3)4)46(42,7)32-30-43(40)45/h25,35-37,39-43H,8-24,26-34H2,1-7H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
VKDIIYWKXJGBIA-TVDLSCFRSA-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] 16-methylheptadecyl carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

682.6264 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.63368 289.7
[M+Na]+ 705.61562 281.7
[M-H]- 681.61912 287.5
[M+NH4]+ 700.66022 296.5
[M+K]+ 721.58956 274.4
[M+H-H2O]+ 665.62366 280.3
[M+HCOO]- 727.62460 286.7
[M+CH3COO]- 741.64025 284.2
[M+Na-2H]- 703.60107 272.9
[M]+ 682.62585 290.7
[M]- 682.62695 290.7
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