CID 131752894

Hoduloside viii

Structural Information

Molecular Formula
C46H76O18
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CCC5C3(CC(=O)C5C(C)(C/C=C/C(C)(C)O)O)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
InChI
InChI=1S/C46H76O18/c1-41(2,57)13-8-14-45(7,58)30-22-9-10-28-43(5)15-12-29(64-39-36(55)32(51)25(49)19-60-39)42(3,4)27(43)11-16-44(28,6)46(22,17-23(30)47)21-62-40-37(56)34(53)33(52)26(63-40)20-61-38-35(54)31(50)24(48)18-59-38/h8,13,22,24-40,48-58H,9-12,14-21H2,1-7H3/b13-8+
InChIKey
RDSYZBZVCGNHLV-MDWZMJQESA-N
Compound name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10-tetramethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

916.5032 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.51048 291.9
[M+Na]+ 939.49242 293.8
[M-H]- 915.49592 287.7
[M+NH4]+ 934.53702 291.9
[M+K]+ 955.46636 289.8
[M+H-H2O]+ 899.50046 284.6
[M+HCOO]- 961.50140 292.7
[M+CH3COO]- 975.51705 295.5
[M+Na-2H]- 937.47787 313.6
[M]+ 916.50265 290.2
[M]- 916.50375 290.2
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