CID 53463045

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C41H62O15
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)
InChIKey
FHMLSFRFOXEUGU-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

794.4089 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.41618 275.2
[M+Na]+ 817.39812 276.1
[M-H]- 793.40162 273.9
[M+NH4]+ 812.44272 275.5
[M+K]+ 833.37206 263.3
[M+H-H2O]+ 777.40616 261.8
[M+HCOO]- 839.40710 276.7
[M+CH3COO]- 853.42275 279.8
[M+Na-2H]- 815.38357 298.4
[M]+ 794.40835 284.5
[M]- 794.40945 284.5
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