CID 6602277

11-deoxoglycyrrhetinic acid hydrogen maleate sodium salt

Structural Information

Molecular Formula
C34H50O6
SMILES
C[C@]12CC[C@@](C[C@@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C(=O)O)C)(C)C(=O)O
InChI
InChI=1S/C34H50O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h8,10-11,22-25H,9,12-20H2,1-7H3,(H,35,36)(H,38,39)/b11-10+/t22-,23?,24?,25+,30-,31-,32+,33-,34-/m1/s1
InChIKey
FFIOELQXQHRGCH-NDEIIBSVSA-N
Compound name
(2R,4aS,6aS,6bR,10S,12aR,14bS)-10-[(E)-3-carboxyprop-2-enoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

554.3607 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.36798 230.4
[M+Na]+ 577.34992 233.3
[M-H]- 553.35342 229.8
[M+NH4]+ 572.39452 248.1
[M+K]+ 593.32386 229.2
[M+H-H2O]+ 537.35796 222.3
[M+HCOO]- 599.35890 225.2
[M+CH3COO]- 613.37455 251.7
[M+Na-2H]- 575.33537 228.6
[M]+ 554.36015 225.3
[M]- 554.36125 225.3
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.