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 242.8
[M+Na]+ 553.42275 240.5
[M-H]- 529.42625 243.7
[M+NH4]+ 548.46735 256.4
[M+K]+ 569.39669 235.7
[M+H-H2O]+ 513.43079 235.0
[M+HCOO]- 575.43173 245.5
[M+CH3COO]- 589.44738 252.5
[M+Na-2H]- 551.40820 233.5
[M]+ 530.43298 242.5
[M]- 530.43408 242.5
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