CID 14683206

Gymnemic acid v

Structural Information

Molecular Formula
C46H70O14
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@H](C[C@@]3(C2=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)O)CO)(C)C)OC(=O)/C(=C/C)/C
InChI
InChI=1S/C46H70O14/c1-11-23(3)38(55)59-35-36(60-39(56)24(4)12-2)46(22-48)26(19-41(35,5)6)25-13-14-28-42(7)17-16-30(57-40-33(52)31(50)32(51)34(58-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)49/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1
InChIKey
HCTZEWPNCZGSAE-ZIDNNZLZSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]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

2
Patents

846.47656 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.48384 283.5
[M+Na]+ 869.46578 285.8
[M-H]- 845.46928 282.3
[M+NH4]+ 864.51038 284.1
[M+K]+ 885.43972 271.2
[M+H-H2O]+ 829.47382 271.1
[M+HCOO]- 891.47476 285.2
[M+CH3COO]- 905.49041 288.2
[M+Na-2H]- 867.45123 308.0
[M]+ 846.47601 293.1
[M]- 846.47711 293.1
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.