CID 67081

Estradiol-3-benzoate-17-butyrate

Structural Information

Molecular Formula
C29H34O4
SMILES
CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
InChIKey
MKYFGNOOEKZNPW-ZRJUGLEFSA-N
Compound name
[(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

446.2457 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.25298 212.8
[M+Na]+ 469.23492 215.3
[M-H]- 445.23842 219.5
[M+NH4]+ 464.27952 227.5
[M+K]+ 485.20886 209.7
[M+H-H2O]+ 429.24296 203.2
[M+HCOO]- 491.24390 223.0
[M+CH3COO]- 505.25955 219.3
[M+Na-2H]- 467.22037 209.5
[M]+ 446.24515 210.7
[M]- 446.24625 210.7
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

patents stripe