CID 91617731

1jc7zlw8ja

Structural Information

Molecular Formula
C33H54O4
SMILES
CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)CCCCCC)C)C
InChI
InChI=1S/C33H54O4/c1-5-7-9-11-13-30(34)36-25-19-21-32(3)24(23-25)15-16-26-27-17-18-29(33(27,4)22-20-28(26)32)37-31(35)14-12-10-8-6-2/h15,25-29H,5-14,16-23H2,1-4H3/t25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
SUTXFYLWPFKAHU-HFETUNNBSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-17-heptanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.4022 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.40948 237.2
[M+Na]+ 537.39142 236.0
[M-H]- 513.39492 238.4
[M+NH4]+ 532.43602 251.5
[M+K]+ 553.36536 230.1
[M+H-H2O]+ 497.39946 229.1
[M+HCOO]- 559.40040 241.6
[M+CH3COO]- 573.41605 248.3
[M+Na-2H]- 535.37687 229.5
[M]+ 514.40165 236.5
[M]- 514.40275 236.5
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.