CID 44584500

Dtxsid10883200

Structural Information

Molecular Formula
C42H64O19
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
InChI
InChI=1S/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35-,36+,37+,38-,39-,40+,41+,42+/m1/s1
InChIKey
CTNPHHZPAJYPFO-PDXBGNJTSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2255
References

565
Patents

872.4042 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.41148 285.9
[M+Na]+ 895.39342 286.2
[M-H]- 871.39692 281.9
[M+NH4]+ 890.43802 285.9
[M+K]+ 911.36736 289.1
[M+H-H2O]+ 855.40146 280.7
[M+HCOO]- 917.40240 286.7
[M+CH3COO]- 931.41805 289.6
[M+Na-2H]- 893.37887 304.1
[M]+ 872.40365 284.5
[M]- 872.40475 284.5
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

patents stripe