CID 171990479

2-hydroxymyxol 2'-methylpentoside

Structural Information

Molecular Formula
C40H58O9
SMILES
CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)/C)/C
InChI
InChI=1S/C40H58O9/c1-25(16-12-18-27(3)20-22-30-29(5)24-31(41)36(45)39(30,6)7)14-10-11-15-26(2)17-13-19-28(4)21-23-32(40(8,9)47)48-38-35(44)33(42)34(43)37(46)49-38/h10-23,31-38,41-47H,24H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,25-14+,26-15+,27-18+,28-19+/t31-,32+,33-,34-,35+,36+,37-,38+/m1/s1
InChIKey
ZCLOGNLOHKCYGB-WNZAUACJSA-N
Compound name
(2R,3R,4R,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,15,19-pentamethylhenicosa-4,6,8,10,12,14,16,18,20-nonaen-3-yl]oxyoxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.4081 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.41538 236.6
[M+Na]+ 705.39732 241.3
[M-H]- 681.40082 240.2
[M+NH4]+ 700.44192 238.1
[M+K]+ 721.37126 241.6
[M+H-H2O]+ 665.40536 233.6
[M+HCOO]- 727.40630 245.3
[M+CH3COO]- 741.42195 269.6
[M+Na-2H]- 703.38277 222.0
[M]+ 682.40755 230.8
[M]- 682.40865 230.8
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.