CID 131752676

Schembl29934514

Structural Information

Molecular Formula
C41H64O14
SMILES
CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C
InChI
InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51)
InChIKey
VCNMKNJFULJAPB-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

780.4296 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43688 278.3
[M+Na]+ 803.41882 280.2
[M-H]- 779.42232 273.5
[M+NH4]+ 798.46342 278.2
[M+K]+ 819.39276 270.7
[M+H-H2O]+ 763.42686 268.9
[M+HCOO]- 825.42780 279.5
[M+CH3COO]- 839.44345 282.5
[M+Na-2H]- 801.40427 301.9
[M]+ 780.42905 283.5
[M]- 780.43015 283.5
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.