CID 171120936

Parisvanioside e

Structural Information

Molecular Formula
C45H72O18
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4C3=CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C45H72O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6-7,19-21,23,25-42,46-56H,8-18H2,1-5H3/t19-,20+,21+,23+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKey
TUILFQMGHQOVIW-PTBRMSFESA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(20),18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.47186 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.47914 293.6
[M+Na]+ 923.46108 295.0
[M-H]- 899.46458 290.2
[M+NH4]+ 918.50568 294.5
[M+K]+ 939.43502 299.0
[M+H-H2O]+ 883.46912 289.9
[M+HCOO]- 945.47006 295.1
[M+CH3COO]- 959.48571 297.7
[M+Na-2H]- 921.44653 313.6
[M]+ 900.47131 297.0
[M]- 900.47241 297.0
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.