CID 15839568

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-17-[(4r,5r)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C35H50O9
SMILES
CC(C)C(C)(C[C@@H]1[C@@](OC(O1)C2=CC=C(C=C2)O)(C)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@H]5C4=CC(=O)[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)O)C)O)O
InChI
InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30?,31-,32+,33?,34+,35+/m0/s1
InChIKey
CCUHDLIIVDDRTB-LAPRSRFCSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.34546 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35274 243.4
[M+Na]+ 637.33468 246.2
[M-H]- 613.33818 247.3
[M+NH4]+ 632.37928 253.2
[M+K]+ 653.30862 245.0
[M+H-H2O]+ 597.34272 240.9
[M+HCOO]- 659.34366 236.7
[M+CH3COO]- 673.35931 257.5
[M+Na-2H]- 635.32013 258.5
[M]+ 614.34491 241.4
[M]- 614.34601 241.4
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.