CID 54672302

Chembl4204107

Structural Information

Molecular Formula
C32H48O9
SMILES
C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)O
InChI
InChI=1S/C32H48O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1
InChIKey
PHPRMYZBBHLQAM-SXCZTZLJSA-N
Compound name
(1R,4R,5R,6R,9R,10S,11R,12R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.32983 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33711 226.9
[M+Na]+ 599.31905 233.0
[M-H]- 575.32255 229.1
[M+NH4]+ 594.36365 238.1
[M+K]+ 615.29299 232.5
[M+H-H2O]+ 559.32709 224.2
[M+HCOO]- 621.32803 215.5
[M+CH3COO]- 635.34368 229.8
[M+Na-2H]- 597.30450 226.6
[M]+ 576.32928 227.8
[M]- 576.33038 227.8
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.