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]+ 485.362536 219.2
[M+Na]+ 507.344478 222.9
[M-H]- 483.347984 220.9
[M+NH4]+ 502.389083 238.7
[M+K]+ 523.318418 217.4
[M+H-H2O]+ 467.352520 214.5
[M+HCOO]- 529.353461 221.9
[M+CH3COO]- 543.369111 242.6
[M+Na-2H]- 505.329926 213.7
[M]+ 484.35471142 217.2
[M]- 484.35580858 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.