CID 21769424

[(5r,6r)-5,6-dihydroxy-2-methyl-6-[(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]heptan-2-yl] benzoate

Structural Information

Molecular Formula
C34H48O8
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](CCC(C)(C)OC(=O)C5=CC=CC=C5)O)O)O
InChI
InChI=1S/C34H48O8/c1-30(2,42-29(39)20-9-7-6-8-10-20)14-13-28(38)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-38,40-41H,11-16,18-19H2,1-5H3/t21-,23-,25+,26-,27-,28+,31+,32+,33+,34+/m0/s1
InChIKey
LAIDLHZDMDZGOL-WSZYVKLESA-N
Compound name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(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]heptan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.3349 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.34218 241.3
[M+Na]+ 607.32412 241.2
[M-H]- 583.32762 240.5
[M+NH4]+ 602.36872 251.1
[M+K]+ 623.29806 238.5
[M+H-H2O]+ 567.33216 237.0
[M+HCOO]- 629.33310 236.5
[M+CH3COO]- 643.34875 250.5
[M+Na-2H]- 605.30957 240.5
[M]+ 584.33435 237.5
[M]- 584.33545 237.5
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.