CID 5888

17-deoxyestradiol

Structural Information

Molecular Formula
C18H24O
SMILES
C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O
InChI
InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1
InChIKey
HJKVPZJVBHWFCQ-BDXSIMOUSA-N
Compound name
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

504
Patents

256.1827 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.18998 162.1
[M+Na]+ 279.17192 168.0
[M-H]- 255.17542 165.8
[M+NH4]+ 274.21652 185.2
[M+K]+ 295.14586 161.9
[M+H-H2O]+ 239.17996 155.7
[M+HCOO]- 301.18090 175.0
[M+CH3COO]- 315.19655 172.5
[M+Na-2H]- 277.15737 164.8
[M]+ 256.18215 155.7
[M]- 256.18325 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe