CID 145999197

Soulieouside q

Structural Information

Molecular Formula
C47H78O17
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]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6CC[C@H]5C3(C)C)C)O)[C@@]8(CC[C@@H](O8)C(C)(C)O)C)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChI
InChI=1S/C47H78O17/c1-21-29(51)35(62-38-33(55)32(54)31(53)24(18-48)60-38)34(56)39(59-21)63-36-30(52)23(50)19-58-40(36)61-27-12-14-46-20-47(46)16-15-43(6)37(45(8)13-11-28(64-45)42(4,5)57)22(49)17-44(43,7)26(47)10-9-25(46)41(27,2)3/h21-40,48-57H,9-20H2,1-8H3/t21-,22-,23+,24+,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,43+,44-,45-,46+,47-/m0/s1
InChIKey
SQCSKDQBNDDVLW-OZOMEIAWSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.5239 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.53118 291.4
[M+Na]+ 937.51312 295.7
[M-H]- 913.51662 289.1
[M+NH4]+ 932.55772 292.5
[M+K]+ 953.48706 292.9
[M+H-H2O]+ 897.52116 283.6
[M+HCOO]- 959.52210 293.3
[M+CH3COO]- 973.53775 295.8
[M+Na-2H]- 935.49857 311.1
[M]+ 914.52335 291.6
[M]- 914.52445 291.6
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.