CID 22723638

3-hydroxy-17-[(e)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(CC/C=C(\C)/CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+
InChIKey
AZPOACUDFJKUHJ-DJKKODMXSA-N
Compound name
3-hydroxy-17-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 215.0
[M+Na]+ 479.34957 220.8
[M+NH4]+ 474.39417 227.1
[M+K]+ 495.32351 208.8
[M-H]- 455.35307 215.4
[M+Na-2H]- 477.33502 216.2
[M]+ 456.35980 216.3
[M]- 456.36090 216.3
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

No patent data available for this compound.