CID 505375

Halityloside d

Structural Information

Molecular Formula
C39H68O14
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)O)C)O
InChI
InChI=1S/C39H68O14/c1-18(2)24(51-36-33(30(45)25(16-40)52-36)53-35-32(49-7)31(46)26(48-6)17-50-35)9-8-19(3)20-14-22(42)34-37(20,4)13-11-27-38(5)12-10-21(41)29(44)28(38)23(43)15-39(27,34)47/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKey
WRQWUNHMUXGXID-RNZYKZAGSA-N
Compound name
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

760.4609 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.46818 270.4
[M+Na]+ 783.45012 272.0
[M-H]- 759.45362 268.1
[M+NH4]+ 778.49472 271.1
[M+K]+ 799.42406 272.8
[M+H-H2O]+ 743.45816 259.9
[M+HCOO]- 805.45910 272.3
[M+CH3COO]- 819.47475 275.5
[M+Na-2H]- 781.43557 288.9
[M]+ 760.46035 274.0
[M]- 760.46145 274.0
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.