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

literature stripe

Patent stripe

patents stripe