CID 171120357

Humionoactoside a

Structural Information

Molecular Formula
C37H58O9
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)/C=C/[C@@]2(C(=CC(=O)CC2(C)C)C)O)O)O)O
InChI
InChI=1S/C37H58O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(39)44-26-30-32(40)33(41)34(42)35(46-30)45-28(3)22-23-37(43)27(2)24-29(38)25-36(37,4)5/h7-8,10-11,13-14,22-24,28,30,32-35,40-43H,6,9,12,15-21,25-26H2,1-5H3/b8-7-,11-10-,14-13-,23-22+/t28-,30+,32+,33-,34+,35+,37-/m0/s1
InChIKey
QXYZYIKWSZBKLM-TXZIFINOSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.4081 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.41538 255.9
[M+Na]+ 669.39732 254.2
[M-H]- 645.40082 242.5
[M+NH4]+ 664.44192 247.1
[M+K]+ 685.37126 250.0
[M+H-H2O]+ 629.40536 249.6
[M+HCOO]- 691.40630 263.1
[M+CH3COO]- 705.42195 264.6
[M+Na-2H]- 667.38277 245.7
[M]+ 646.40755 260.5
[M]- 646.40865 260.5
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.