CID 13457498

Deoxoglycyrrhizin

Structural Information

Molecular Formula
C42H64O15
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)
InChIKey
BCNKILSUUHWRTG-UHFFFAOYSA-N
Compound name
6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

808.4245 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.43178 283.3
[M+Na]+ 831.41372 284.8
[M-H]- 807.41722 279.7
[M+NH4]+ 826.45832 283.3
[M+K]+ 847.38766 273.8
[M+H-H2O]+ 791.42176 273.3
[M+HCOO]- 853.42270 284.4
[M+CH3COO]- 867.43835 287.3
[M+Na-2H]- 829.39917 306.6
[M]+ 808.42395 289.1
[M]- 808.42505 289.1
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

patents stripe