CID 21592302

[(5r,6r)-5,6-dihydroxy-2-methyl-6-[(1s,2r,3r,5r,9r,10r,13r,14s,17s)-1,2,3,14-tetrahydroxy-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] acetate

Structural Information

Molecular Formula
C29H46O9
SMILES
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)C)O)O)O
InChI
InChI=1S/C29H46O9/c1-15(30)38-25(2,3)10-9-22(33)28(6,36)21-8-12-29(37)17-13-19(31)18-14-20(32)23(34)24(35)27(18,5)16(17)7-11-26(21,29)4/h13,16,18,20-24,32-37H,7-12,14H2,1-6H3/t16-,18-,20+,21-,22+,23+,24+,26+,27+,28+,29+/m0/s1
InChIKey
QMXDANIONYZQEX-NAIDWPAJSA-N
Compound name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3142 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.32148 227.1
[M+Na]+ 561.30342 228.2
[M-H]- 537.30692 222.3
[M+NH4]+ 556.34802 238.9
[M+K]+ 577.27736 226.6
[M+H-H2O]+ 521.31146 226.7
[M+HCOO]- 583.31240 221.2
[M+CH3COO]- 597.32805 242.1
[M+Na-2H]- 559.28887 227.1
[M]+ 538.31365 224.7
[M]- 538.31475 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.