CID 476907

(r)-2-((5r,10r,13s,14r,16s,17s)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)-6-methyl-hept-5-enoic acid methyl ester

Structural Information

Molecular Formula
C31H48O4
SMILES
CC(=CCC[C@H]([C@@H]1[C@H](C[C@]2([C@]1(CCC3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)OC)C
InChI
InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26-,29-,30+,31-/m1/s1
InChIKey
ZLOYHDGVJFCYJK-VZYQZCQZSA-N
Compound name
methyl (2R)-2-[(5R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.35526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 219.2
[M+Na]+ 507.34448 222.9
[M-H]- 483.34798 220.9
[M+NH4]+ 502.38908 238.7
[M+K]+ 523.31842 217.4
[M+H-H2O]+ 467.35252 214.5
[M+HCOO]- 529.35346 221.9
[M+CH3COO]- 543.36911 242.6
[M+Na-2H]- 505.32993 213.7
[M]+ 484.35471 217.2
[M]- 484.35581 217.2
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.