CID 14693886

(3s,4s)-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]-3-methyloxolan-2-one

Structural Information

Molecular Formula
C28H42O8
SMILES
C[C@H]1[C@@H](COC1=O)C[C@H]([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)O
InChI
InChI=1S/C28H42O8/c1-14-15(13-36-24(14)33)9-23(32)27(4,34)22-6-8-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,2)16(17)5-7-26(22,28)3/h10,14-16,18,20-23,30-32,34-35H,5-9,11-13H2,1-4H3/t14-,15+,16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
InChIKey
KIUYPOUMVLICAJ-KNKPZWPBSA-N
Compound name
(3S,4S)-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]-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

506.28796 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.29524 219.9
[M+Na]+ 529.27718 222.5
[M-H]- 505.28068 221.0
[M+NH4]+ 524.32178 234.1
[M+K]+ 545.25112 219.3
[M+H-H2O]+ 489.28522 218.6
[M+HCOO]- 551.28616 216.7
[M+CH3COO]- 565.30181 236.9
[M+Na-2H]- 527.26263 216.7
[M]+ 506.28741 215.0
[M]- 506.28851 215.0
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