CID 11777822

Estra-1,3,5(10),15-tetraen-17-one, 3-hydroxy-

Structural Information

Molecular Formula
C18H20O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C=CC2=O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5-7,10,14-16,19H,2,4,8-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
CCMDDSSGLUJFMA-CBZIJGRNSA-N
Compound name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

268.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.153606 162.5
[M+Na]+ 291.135548 170.5
[M-H]- 267.139054 167.1
[M+NH4]+ 286.180153 185.3
[M+K]+ 307.109488 164.4
[M+H-H2O]+ 251.143590 156.4
[M+HCOO]- 313.144531 177.2
[M+CH3COO]- 327.160181 173.8
[M+Na-2H]- 289.120996 165.9
[M]+ 268.14578142 158.8
[M]- 268.14687858 158.8
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

patents stripe