CID 44241584

11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22e-dien-9-one.

Structural Information

Molecular Formula
C29H46O5
SMILES
CCC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]([C@]1(C)CCOC(=O)C)C2=C[C@@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O
InChI
InChI=1S/C29H46O5/c1-7-18(2)8-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h8-9,17-19,21,23-26,31-32H,7,10-16H2,1-6H3/b9-8+/t18?,19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
InChIKey
UQSMZCYYNIALNN-OSJJDKCPSA-N
Compound name
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(E,2R)-5-methylhept-3-en-2-yl]cyclopentyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.33453 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 218.3
[M+Na]+ 497.32375 219.7
[M-H]- 473.32725 220.7
[M+NH4]+ 492.36835 231.8
[M+K]+ 513.29769 215.3
[M+H-H2O]+ 457.33179 213.7
[M+HCOO]- 519.33273 224.5
[M+CH3COO]- 533.34838 237.6
[M+Na-2H]- 495.30920 208.9
[M]+ 474.33398 216.2
[M]- 474.33508 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.