CID 44566366

Chembl494054

Structural Information

Molecular Formula
C29H42O8
SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C)CC(=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
InChI
InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,26+,27+,28+,29+/m0/s1
InChIKey
RTGDGVVYWQUBLM-ROUKFCEHSA-N
Compound name
(3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-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]-3,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

518.28796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 221.1
[M+Na]+ 541.27718 224.7
[M-H]- 517.28068 223.6
[M+NH4]+ 536.32178 235.6
[M+K]+ 557.25112 221.5
[M+H-H2O]+ 501.28522 219.8
[M+HCOO]- 563.28616 219.2
[M+CH3COO]- 577.30181 242.4
[M+Na-2H]- 539.26263 217.5
[M]+ 518.28741 217.8
[M]- 518.28851 217.8
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