CID 131751677

Momordicoside b

Structural Information

Molecular Formula
C47H80O19
SMILES
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
InChI
InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3
InChIKey
MOWDSRSBTXORLO-UHFFFAOYSA-N
Compound name
6-[3-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.52936 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.53664 292.8
[M+Na]+ 971.51858 291.3
[M+NH4]+ 966.56318 292.5
[M+K]+ 987.49252 297.7
[M-H]- 947.52208 286.7
[M+Na-2H]- 969.50403 309.4
[M]+ 948.52881 291.3
[M]- 948.52991 291.3
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