CID 102232

Estriol tripropionate

Structural Information

Molecular Formula
C27H36O6
SMILES
CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CC)C)C=CC(=C4)OC(=O)CC
InChI
InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1
InChIKey
ONMZMZJEZHMWQL-REUUDLSRSA-N
Compound name
[(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

68
Patents

456.2512 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.25848 212.2
[M+Na]+ 479.24042 215.0
[M-H]- 455.24392 215.9
[M+NH4]+ 474.28502 227.2
[M+K]+ 495.21436 211.8
[M+H-H2O]+ 439.24846 205.4
[M+HCOO]- 501.24940 221.3
[M+CH3COO]- 515.26505 236.1
[M+Na-2H]- 477.22587 207.6
[M]+ 456.25065 214.4
[M]- 456.25175 214.4
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.