CID 42607504

Schembl1497918

Structural Information

Molecular Formula
C36H62O11
SMILES
CCO[C@H]([C@H](C)[C@@H]1[C@@H]([C@H](C[C@@]2(O1)CC[C@@](O2)(C)[C@H]3CC[C@@](O3)(C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C)O)C)[C@H](C)C(=O)O
InChI
InChI=1S/C36H62O11/c1-10-42-29(24(7)32(39)40)23(6)30-22(5)25(38)17-35(45-30)14-13-33(8,47-35)27-11-12-34(9,44-27)31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1
InChIKey
OVJPFIWIFAOIDB-KEOBGNEYSA-N
Compound name
(2S,3R,4S)-3-ethoxy-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

670.4292 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.43648 245.0
[M+Na]+ 693.41842 245.8
[M-H]- 669.42192 247.2
[M+NH4]+ 688.46302 247.2
[M+K]+ 709.39236 250.1
[M+H-H2O]+ 653.42646 238.2
[M+HCOO]- 715.42740 248.7
[M+CH3COO]- 729.44305 269.9
[M+Na-2H]- 691.40387 265.2
[M]+ 670.42865 252.6
[M]- 670.42975 252.6
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

patents stripe