CID 44575935

Chembl489990

Structural Information

Molecular Formula
C43H64O16
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O)C)C
InChI
InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,36-,37-,39+,40-,41-,42+,43-/m0/s1
InChIKey
INCULGNJNLRUCH-IVXQMWAOSA-N
Compound name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

553
Patents

836.41943 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42671 273.1
[M+Na]+ 859.40865 276.3
[M-H]- 835.41215 271.4
[M+NH4]+ 854.45325 274.1
[M+K]+ 875.38259 269.7
[M+H-H2O]+ 819.41669 262.3
[M+HCOO]- 881.41763 275.4
[M+CH3COO]- 895.43328 278.4
[M+Na-2H]- 857.39410 295.7
[M]+ 836.41888 278.7
[M]- 836.41998 278.7
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

patents stripe