CID 90477801

Norethindrone 3-ethyl ether

Structural Information

Molecular Formula
C22H30O2
SMILES
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)O)C
InChI
InChI=1S/C22H30O2/c1-4-22(23)13-11-20-19-8-6-15-14-16(24-5-2)7-9-17(15)18(19)10-12-21(20,22)3/h1,6,14,17-20,23H,5,7-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
QWUNBJUTBPRZJT-ZCPXKWAGSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.22458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 184.2
[M+Na]+ 349.21380 194.7
[M-H]- 325.21730 186.5
[M+NH4]+ 344.25840 204.5
[M+K]+ 365.18774 181.1
[M+H-H2O]+ 309.22184 172.7
[M+HCOO]- 371.22278 190.4
[M+CH3COO]- 385.23843 192.0
[M+Na-2H]- 347.19925 184.0
[M]+ 326.22403 174.8
[M]- 326.22513 174.8
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.