CID 146001047

Chembl4440091

Structural Information

Molecular Formula
C37H58O11
SMILES
CC(=O)O[C@@H]1[C@@H]2[C@](OC[C@@]23CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@H]1O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)CCC(=O)C(C)(C)O
InChI
InChI=1S/C37H58O11/c1-19(38)47-27-28-33(6,12-10-23(40)32(4,5)44)46-18-37(28)15-14-36-17-35(36)13-11-24(48-30-26(42)25(41)20(39)16-45-30)31(2,3)21(35)8-9-22(36)34(37,7)29(27)43/h20-22,24-30,39,41-44H,8-18H2,1-7H3/t20-,21+,22+,24+,25+,26-,27-,28-,29+,30+,33+,34-,35-,36+,37+/m1/s1
InChIKey
DJCXAXQDTBBJFC-JSQZBCBRSA-N
Compound name
[(1S,4S,7S,8R,9R,10R,11S,12R,15R,17S,20R)-10-hydroxy-7-(4-hydroxy-4-methyl-3-oxopentyl)-7,11,16,16-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxahexacyclo[10.9.0.01,20.04,8.04,11.015,20]henicosan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.3979 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.40518 248.6
[M+Na]+ 701.38712 253.7
[M-H]- 677.39062 248.0
[M+NH4]+ 696.43172 250.2
[M+K]+ 717.36106 248.1
[M+H-H2O]+ 661.39516 235.7
[M+HCOO]- 723.39610 251.9
[M+CH3COO]- 737.41175 268.3
[M+Na-2H]- 699.37257 264.7
[M]+ 678.39735 251.5
[M]- 678.39845 251.5
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.