CID 12444617

Kendall's compound g

Structural Information

Molecular Formula
C21H32O5
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1
InChIKey
SYGWGHVTLUBCEM-SDYDLROXSA-N
Compound name
(3S,5S,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

261
References

998
Patents

364.22498 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.232256 188.9
[M+Na]+ 387.214198 193.4
[M-H]- 363.217704 188.9
[M+NH4]+ 382.258803 209.8
[M+K]+ 403.188138 188.0
[M+H-H2O]+ 347.222240 184.7
[M+HCOO]- 409.223181 192.7
[M+CH3COO]- 423.238831 211.5
[M+Na-2H]- 385.199646 187.9
[M]+ 364.22443142 181.6
[M]- 364.22552858 181.6
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.