CID 455345

[(3s,5s,6s,8r,9s,10r,13s,14s,16r,17r)-17-[(1r)-1,5-dimethylhexyl]-6-[hydroxy-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phosphoryl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-16-yl] acetate

Structural Information

Molecular Formula
C35H61O15PS
SMILES
C[C@H](CCCC(C)C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)OP(=O)(O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC(=O)C
InChI
InChI=1S/C35H61O15PS/c1-18(2)8-7-9-19(3)29-27(46-20(4)37)16-24-22-15-26(48-51(41,42)49-33-32(40)31(39)30(38)28(17-36)47-33)25-14-21(50-52(43,44)45)10-12-34(25,5)23(22)11-13-35(24,29)6/h18-19,21-33,36,38-40H,7-17H2,1-6H3,(H,41,42)(H,43,44,45)/t19-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33?,34-,35+/m1/s1
InChIKey
CMJVGXNZMJMOPY-RDTAXGCKSA-N
Compound name
[(3S,5S,6S,8R,9S,10R,13S,14S,16R,17R)-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.34686 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.35414 257.9
[M+Na]+ 807.33608 261.7
[M-H]- 783.33958 257.3
[M+NH4]+ 802.38068 259.2
[M+K]+ 823.31002 255.0
[M+H-H2O]+ 767.34412 245.8
[M+HCOO]- 829.34506 260.8
[M+CH3COO]- 843.36071 287.0
[M+Na-2H]- 805.32153 275.6
[M]+ 784.34631 262.2
[M]- 784.34741 262.2
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.