CID 52931344

11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.

Structural Information

Molecular Formula
C29H48O5
SMILES
C[C@H](CCCC(C)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/C29H48O5/c1-18(2)8-7-9-19(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/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
InChIKey
QGNCOSRZVDSGPP-PLBDKLRVSA-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-[(2R)-6-methylheptan-2-yl]cyclopentyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

476.3502 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35748 219.5
[M+Na]+ 499.33942 220.6
[M-H]- 475.34292 221.8
[M+NH4]+ 494.38402 233.0
[M+K]+ 515.31336 216.8
[M+H-H2O]+ 459.34746 214.8
[M+HCOO]- 521.34840 225.5
[M+CH3COO]- 535.36405 238.8
[M+Na-2H]- 497.32487 210.1
[M]+ 476.34965 218.2
[M]- 476.35075 218.2
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