CID 112952

Cholest-5-en-3-ol (3beta)-, 2-butoxyethyl carbonate

Structural Information

Molecular Formula
C34H58O4
SMILES
CCCCOCCOC(=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
InChI
InChI=1S/C34H58O4/c1-7-8-20-36-21-22-37-32(35)38-27-16-18-33(5)26(23-27)12-13-28-30-15-14-29(25(4)11-9-10-24(2)3)34(30,6)19-17-31(28)33/h12,24-25,27-31H,7-11,13-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKey
LDOXGIFPIMEKOM-DYQRUOQXSA-N
Compound name
2-butoxyethyl [(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] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

530.43353 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.44081 240.0
[M+Na]+ 553.42275 244.4
[M+NH4]+ 548.46735 248.9
[M+K]+ 569.39669 234.8
[M-H]- 529.42625 240.6
[M+Na-2H]- 551.40820 237.6
[M]+ 530.43298 240.7
[M]- 530.43408 240.7
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