CID 44150260

94201-44-2

Structural Information

Molecular Formula
C27H42O4
SMILES
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C
InChI
InChI=1S/C27H42O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h9,20-23,29H,5-8,10-17H2,1-4H3/t20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKey
UNRVSFSDQNHLOX-YOEZIVMMSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 210.4
[M+Na]+ 453.29754 212.9
[M-H]- 429.30104 212.0
[M+NH4]+ 448.34214 229.7
[M+K]+ 469.27148 207.5
[M+H-H2O]+ 413.30558 204.2
[M+HCOO]- 475.30652 215.5
[M+CH3COO]- 489.32217 229.3
[M+Na-2H]- 451.28299 206.9
[M]+ 430.30777 207.0
[M]- 430.30887 207.0
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.