CID 503600

(5,5-dimethyltetrahydrofuran-2-yl)-dihydroxy-[(2s,3r,4s,5r)-4-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-pentamethyl-[?]one

Structural Information

Molecular Formula
C47H74O19
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]4(C(C3(C)C)CCC5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C8CCC(O8)(C)C)O)C)O)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C47H74O19/c1-20-29(50)32(53)34(55)37(60-20)64-36-31(52)24(62-38-35(56)33(54)30(51)23(18-48)61-38)19-59-39(36)63-27-12-14-43(6)22-17-26(49)47-40(57)66-45(8,28-11-13-41(2,3)65-28)46(47,58)16-15-44(47,7)21(22)9-10-25(43)42(27,4)5/h17,20-21,23-39,48-56,58H,9-16,18-19H2,1-8H3/t20-,21?,23-,24-,25?,26+,27?,28?,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,43-,44+,45+,46+,47?/m1/s1
InChIKey
NXTLSYMVSDURIH-MBDDNGAASA-N
Compound name
(2S,5R,6S,10S,13S)-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-16-[(2S,3R,4S,5R)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.4824 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.48968 299.8
[M+Na]+ 965.47162 301.3
[M-H]- 941.47512 298.8
[M+NH4]+ 960.51622 300.9
[M+K]+ 981.44556 303.7
[M+H-H2O]+ 925.47966 297.9
[M+HCOO]- 987.48060 301.4
[M+CH3COO]- 1001.4963 303.7
[M+Na-2H]- 963.45707 317.0
[M]+ 942.48185 300.4
[M]- 942.48295 300.4
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.