CID 102295080

[(2r,3s,4r,5s,6s)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C29H44O6
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@H]5[C@@H]4CC=C3C2)C=C)C)C)OC(=O)C)O)O
InChI
InChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1
InChIKey
GTTLHEUNQVDIBB-WMMGLVRWSA-N
Compound name
[(2R,3S,4R,5S,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.31378 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 220.3
[M+Na]+ 511.30300 222.0
[M-H]- 487.30650 224.2
[M+NH4]+ 506.34760 233.4
[M+K]+ 527.27694 218.2
[M+H-H2O]+ 471.31104 213.6
[M+HCOO]- 533.31198 220.3
[M+CH3COO]- 547.32763 240.4
[M+Na-2H]- 509.28845 213.7
[M]+ 488.31323 214.5
[M]- 488.31433 214.5
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.