CID 101926945

4-[(2r,3r)-2,3-dihydroxy-3-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]butyl]-5,5-dimethylfuran-2-one

Structural Information

Molecular Formula
C29H42O8
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC5=CC(=O)OC5(C)C)O)O)O
InChI
InChI=1S/C29H42O8/c1-25(2)15(11-24(34)37-25)10-23(33)28(5,35)22-7-9-29(36)17-12-19(30)18-13-20(31)21(32)14-26(18,3)16(17)6-8-27(22,29)4/h11-12,16,18,20-23,31-33,35-36H,6-10,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,26+,27+,28+,29+/m0/s1
InChIKey
CCCCNNJVLKLLKV-UYQGPDJCSA-N
Compound name
4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-5,5-dimethylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

518.28796 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 221.5
[M+Na]+ 541.27718 226.0
[M-H]- 517.28068 223.2
[M+NH4]+ 536.32178 237.4
[M+K]+ 557.25112 222.7
[M+H-H2O]+ 501.28522 220.4
[M+HCOO]- 563.28616 219.5
[M+CH3COO]- 577.30181 238.8
[M+Na-2H]- 539.26263 220.4
[M]+ 518.28741 219.2
[M]- 518.28851 219.2
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