CID 131752537

Hoduloside ii

Structural Information

Molecular Formula
C48H78O19
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3
InChIKey
WGBVZRNBBJVXAT-UHFFFAOYSA-N
Compound name
7-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[3-(2-hydroxy-4-methylpent-3-enyl)-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

958.51373 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52101 285.8
[M+Na]+ 981.50295 288.4
[M-H]- 957.50645 283.7
[M+NH4]+ 976.54755 286.8
[M+K]+ 997.47689 283.8
[M+H-H2O]+ 941.51099 280.3
[M+HCOO]- 1003.5119 287.7
[M+CH3COO]- 1017.5276 290.4
[M+Na-2H]- 979.48840 312.5
[M]+ 958.51318 289.5
[M]- 958.51428 289.5
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