CID 46211450

(2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8s,8ar,12as,14ar,14br)-8a-carboxy-8-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C35H52O10
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(=C)CC5)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C35H52O10/c1-17-9-14-35(30(42)43)19(15-17)18-7-8-21-32(4)12-11-23(44-29-26(39)24(37)25(38)27(45-29)28(40)41)31(2,3)20(32)10-13-33(21,5)34(18,6)16-22(35)36/h7,19-27,29,36-39H,1,8-16H2,2-6H3,(H,40,41)(H,42,43)/t19-,20-,21+,22-,23-,24-,25-,26+,27-,29+,32-,33+,34+,35+/m0/s1
InChIKey
FLWTUJKVYNTUKI-KCEJQVNSSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-carboxy-8-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.356 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.36328 246.2
[M+Na]+ 655.34522 247.3
[M-H]- 631.34872 244.0
[M+NH4]+ 650.38982 255.0
[M+K]+ 671.31916 247.0
[M+H-H2O]+ 615.35326 239.1
[M+HCOO]- 677.35420 231.7
[M+CH3COO]- 691.36985 264.8
[M+Na-2H]- 653.33067 271.5
[M]+ 632.35545 255.8
[M]- 632.35655 255.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.