CID 101603273

[(6r)-6-[(3s,8s,9r,10r,13r,14s,16r,17r)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

Structural Information

Molecular Formula
C32H50O8
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O
InChI
InChI=1S/C32H50O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,20-23,26,33,35-36,39H,10-17H2,1-8H3/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
InChIKey
NPJVLABQJBRCDB-WHEMRKSBSA-N
Compound name
[(6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3506 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 231.8
[M+Na]+ 585.33982 234.3
[M-H]- 561.34332 229.3
[M+NH4]+ 580.38442 246.1
[M+K]+ 601.31376 232.1
[M+H-H2O]+ 545.34786 231.2
[M+HCOO]- 607.34880 228.0
[M+CH3COO]- 621.36445 250.4
[M+Na-2H]- 583.32527 232.4
[M]+ 562.35005 232.1
[M]- 562.35115 232.1
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.