CID 456846

Schembl31703928

Structural Information

Molecular Formula
C49H84O17
SMILES
C[C@@H]1[C@H](O[C@]([C@@H](C1OC)C)(C)O)[C@@H]2CC[C@@H](O2)[C@@H]3CC[C@@H](O3)[C@@]4([C@@H]([C@H](C5(O4)[C@@H]([C@@H](C[C@H](O5)C[C@H]6[C@](C([C@@H]([C@](O6)([C@@H](C)C(=O)O)O)C)OC)(C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)OC)C)C)OC)C
InChI
InChI=1S/C49H84O17/c1-24-40(56-13)26(3)47(10,52)65-41(24)35-17-16-33(60-35)34-18-20-37(61-34)46(9)43(58-15)28(5)49(66-46)25(2)36(55-12)22-31(62-49)23-38-45(8,64-39-21-19-32(54-11)30(7)59-39)42(57-14)27(4)48(53,63-38)29(6)44(50)51/h24-43,52-53H,16-23H2,1-15H3,(H,50,51)/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40?,41-,42?,43+,45-,46+,47-,48-,49?/m0/s1
InChIKey
IBYYDBPHSZNNHJ-YJKZOWJNSA-N
Compound name
(2R)-2-[(2S,3S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2S,3S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-5-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

944.57086 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.57814 278.4
[M+Na]+ 967.56008 278.7
[M-H]- 943.56358 280.7
[M+NH4]+ 962.60468 280.6
[M+K]+ 983.53402 280.9
[M+H-H2O]+ 927.56812 278.4
[M+HCOO]- 989.56906 281.4
[M+CH3COO]- 1003.5847 284.3
[M+Na-2H]- 965.54553 303.3
[M]+ 944.57031 284.3
[M]- 944.57141 284.3
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