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]+ 683.415376 236.6
[M+Na]+ 705.397318 241.3
[M-H]- 681.400824 240.2
[M+NH4]+ 700.441923 238.1
[M+K]+ 721.371258 241.6
[M+H-H2O]+ 665.405360 233.6
[M+HCOO]- 727.406301 245.3
[M+CH3COO]- 741.421951 269.6
[M+Na-2H]- 703.382766 222.0
[M]+ 682.40755142 230.8
[M]- 682.40864858 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

literature stripe

Patent stripe

No patent data available for this compound.