CID 145999186

Soulieoside r

Structural Information

Molecular Formula
C41H68O13
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]6[C@H](C[C@H]5C3(C)C)O)C)O)[C@@]8(CC[C@@H](O8)C(C)(C)O)C)C)O)O)O)O)O
InChI
InChI=1S/C41H68O13/c1-19-26(45)28(47)29(48)33(51-19)53-30-27(46)22(44)17-50-34(30)52-24-10-12-40-18-41(40)14-13-37(6)31(39(8)11-9-25(54-39)36(4,5)49)21(43)16-38(37,7)32(41)20(42)15-23(40)35(24,2)3/h19-34,42-49H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31-,32-,33-,34-,37+,38-,39-,40+,41-/m0/s1
InChIKey
OOENBNCLQMVZSD-CJJCOODVSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-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]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.466 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.47328 266.6
[M+Na]+ 791.45522 271.8
[M-H]- 767.45872 264.4
[M+NH4]+ 786.49982 267.9
[M+K]+ 807.42916 267.9
[M+H-H2O]+ 751.46326 256.1
[M+HCOO]- 813.46420 269.3
[M+CH3COO]- 827.47985 272.4
[M+Na-2H]- 789.44067 284.7
[M]+ 768.46545 267.0
[M]- 768.46655 267.0
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.