CID 22296422

Yt76gy6afd

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=C(C=C34)OC)OC)OC
InChI
InChI=1S/C21H30O4/c1-21-10-9-12-13(16(21)7-8-18(21)22)5-6-14-15(12)11-17(23-2)20(25-4)19(14)24-3/h11-13,16,18,22H,5-10H2,1-4H3/t12-,13+,16-,18-,21-/m0/s1
InChIKey
HRVXCJHYWIFSOQ-LEZVPBBQSA-N
Compound name
(8R,9S,13S,14S,17S)-2,3,4-trimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

346.21442 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 183.9
[M+Na]+ 369.20364 190.4
[M-H]- 345.20714 187.9
[M+NH4]+ 364.24824 203.9
[M+K]+ 385.17758 186.1
[M+H-H2O]+ 329.21168 177.7
[M+HCOO]- 391.21262 195.9
[M+CH3COO]- 405.22827 214.5
[M+Na-2H]- 367.18909 184.0
[M]+ 346.21387 184.1
[M]- 346.21497 184.1
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.