CID 91617872

Gymnemic acid ii

Structural Information

Molecular Formula
C43H68O14
SMILES
CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
InChI
InChI=1S/C43H68O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h11,21,24-34,37,44,46-50H,10,12-20H2,1-9H3,(H,51,52)/t21-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
InChIKey
IWLKKMZNFBKYCF-GAZXINLWSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S)-2-methylbutanoyl]oxy-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

26
Patents

808.4609 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.46818 278.3
[M+Na]+ 831.45012 281.0
[M-H]- 807.45362 276.1
[M+NH4]+ 826.49472 278.8
[M+K]+ 847.42406 266.9
[M+H-H2O]+ 791.45816 266.5
[M+HCOO]- 853.45910 280.0
[M+CH3COO]- 867.47475 283.1
[M+Na-2H]- 829.43557 302.1
[M]+ 808.46035 286.1
[M]- 808.46145 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.