CID 131751603

(3b,6a,12b,20s,23e)-dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside

Structural Information

Molecular Formula
C42H72O15
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(C/C=C/C(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
InChI
InChI=1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+
InChIKey
HMCPMOZTKYWJSJ-FMIVXFBMSA-N
Compound name
2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

816.4871 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.49438 272.7
[M+Na]+ 839.47632 276.1
[M-H]- 815.47982 268.5
[M+NH4]+ 834.52092 273.0
[M+K]+ 855.45026 270.8
[M+H-H2O]+ 799.48436 263.5
[M+HCOO]- 861.48530 274.3
[M+CH3COO]- 875.50095 277.5
[M+Na-2H]- 837.46177 293.8
[M]+ 816.48655 271.8
[M]- 816.48765 271.8
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.