CID 11479839

(4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-2,2,6b,9,9,12a-hexamethyl-4a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid

Structural Information

Molecular Formula
C42H66O14
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O)O)O
InChI
InChI=1S/C42H66O14/c1-20-27(44)29(46)31(48)33(53-20)55-26-11-12-39(6)24(38(26,4)5)10-13-40(7)25(39)9-8-21-22-18-37(2,3)14-15-41(22,16-17-42(21,40)35(50)51)36(52)56-34-32(49)30(47)28(45)23(19-43)54-34/h8,20,22-34,43-49H,9-19H2,1-7H3,(H,50,51)/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,39+,40-,41+,42-/m1/s1
InChIKey
ZCBRYYRPNSHPER-ZPHZKFDTSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.44525 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45253 281.4
[M+Na]+ 817.43447 283.4
[M-H]- 793.43797 276.9
[M+NH4]+ 812.47907 281.2
[M+K]+ 833.40841 272.6
[M+H-H2O]+ 777.44251 271.5
[M+HCOO]- 839.44345 282.4
[M+CH3COO]- 853.45910 285.4
[M+Na-2H]- 815.41992 304.3
[M]+ 794.44470 286.1
[M]- 794.44580 286.1
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.