CID 171121276

Trillfurostanoside h

Structural Information

Molecular Formula
C45H76O21
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5C[C@H]([C@]4(C3)O)O)C[C@H]7[C@@]6([C@@H]([C@](O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C45H76O21/c1-18(17-60-38-35(55)33(53)30(50)25(15-46)63-38)6-11-44(58)20(3)45(59)28(66-44)13-24-22-12-27(48)43(57)14-21(7-9-41(43,4)23(22)8-10-42(24,45)5)62-40-37(34(54)31(51)26(16-47)64-40)65-39-36(56)32(52)29(49)19(2)61-39/h18-40,46-59H,6-17H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45-/m1/s1
InChIKey
NRPGOTCJRZRTFV-YRDIWXACSA-N
Compound name
(1R,2S,4S,6R,7S,8S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,8,18,19-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.4879 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.49518 302.0
[M+Na]+ 975.47712 302.7
[M-H]- 951.48062 298.6
[M+NH4]+ 970.52172 302.3
[M+K]+ 991.45106 305.3
[M+H-H2O]+ 935.48516 299.2
[M+HCOO]- 997.48610 302.7
[M+CH3COO]- 1011.5018 305.1
[M+Na-2H]- 973.46257 321.8
[M]+ 952.48735 300.3
[M]- 952.48845 300.3
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.