CID 57399081

Bendigole e

Structural Information

Molecular Formula
C23H32O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)O)C)C(=O)C
InChI
InChI=1S/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3/t12-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey
QZZDIOJZZDJVKI-RWMSCIDHSA-N
Compound name
(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.23007 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 190.9
[M+Na]+ 395.21929 196.3
[M-H]- 371.22279 193.0
[M+NH4]+ 390.26389 210.7
[M+K]+ 411.19323 190.9
[M+H-H2O]+ 355.22733 186.2
[M+HCOO]- 417.22827 197.4
[M+CH3COO]- 431.24392 218.8
[M+Na-2H]- 393.20474 187.9
[M]+ 372.22952 186.5
[M]- 372.23062 186.5
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

No patent data available for this compound.