CID 129901240

(2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8as,11r,12ar,14ar)-11-carboxy-4,4,6a,6b,8a,11-hexamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14a,14b-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C40H60O14
SMILES
C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4C5CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C(=O)O
InChI
InChI=1S/C40H60O14/c1-36(2)19-9-10-40(6)25(22(41)15-20-21-16-38(4,35(49)50)12-11-37(21,3)13-14-39(20,40)5)18(19)7-8-24(36)52-34-31(28(45)27(44)30(53-34)32(47)48)54-33-29(46)26(43)23(42)17-51-33/h15,18-19,21,23-31,33-34,42-46H,7-14,16-17H2,1-6H3,(H,47,48)(H,49,50)/t18?,19-,21+,23-,24+,25+,26+,27+,28+,29-,30+,31-,33+,34-,37-,38-,39-,40-/m1/s1
InChIKey
JQZSBEGOODODNR-VSTICJFASA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12aR,14aR)-11-carboxy-4,4,6a,6b,8a,11-hexamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14a,14b-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.3983 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.40558 275.6
[M+Na]+ 787.38752 277.1
[M-H]- 763.39102 270.8
[M+NH4]+ 782.43212 275.4
[M+K]+ 803.36146 267.5
[M+H-H2O]+ 747.39556 265.8
[M+HCOO]- 809.39650 276.7
[M+CH3COO]- 823.41215 279.8
[M+Na-2H]- 785.37297 298.4
[M]+ 764.39775 280.4
[M]- 764.39885 280.4
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.