CID 163115327

[(2s,3r,4s,5s,8r,9s,10s,11s,13r,14r,17r)-2,8,11-trihydroxy-4,10,13-trimethyl-17-[(e,2r)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C31H50O5
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(C[C@@H]([C@@H]3[C@]2(C[C@@H]([C@@H]1OC(=O)C)O)C)O)C)[C@H](C)/C=C/C(=C)C(C)C)O
InChI
InChI=1S/C31H50O5/c1-17(2)18(3)9-10-19(4)22-11-12-26-29(22,7)16-25(34)28-30(8)15-24(33)27(36-21(6)32)20(5)23(30)13-14-31(26,28)35/h9-10,17,19-20,22-28,33-35H,3,11-16H2,1-2,4-8H3/b10-9+/t19-,20+,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-/m1/s1
InChIKey
XJTNAVBFPRMDCX-SLMMZEKESA-N
Compound name
[(2S,3R,4S,5S,8R,9S,10S,11S,13R,14R,17R)-2,8,11-trihydroxy-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.3658 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.37308 224.7
[M+Na]+ 525.35502 225.8
[M-H]- 501.35852 223.1
[M+NH4]+ 520.39962 240.2
[M+K]+ 541.32896 220.6
[M+H-H2O]+ 485.36306 221.8
[M+HCOO]- 547.36400 221.9
[M+CH3COO]- 561.37965 244.0
[M+Na-2H]- 523.34047 215.3
[M]+ 502.36525 218.7
[M]- 502.36635 218.7
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.