CID 453175

(2s,3r,4s)-4-[(2s,5r,7s,8r,9r,10r)-2-[(2r,5s)-5-[(2r,3s,5r)-5-[(2s,3s,5s)-2-hydroxy-5-[(1r)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

Structural Information

Molecular Formula
C37H64O11
SMILES
CC[C@H]([C@@]1(C[C@@H]([C@](O1)([C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@H]4CC[C@@]5(O4)[C@@H]([C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)OC)C)C)C)O)C)C)O
InChI
InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29+,30+,31+,32+,34-,35-,36-,37-/m0/s1
InChIKey
DQQFPJYHEYSNAS-GDDNSUCPSA-N
Compound name
(2S,3R,4S)-4-[(2S,5R,7S,8R,9R,10R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

53
Patents

684.4449 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.45218 242.1
[M+Na]+ 707.43412 243.4
[M-H]- 683.43762 247.1
[M+NH4]+ 702.47872 245.3
[M+K]+ 723.40806 250.2
[M+H-H2O]+ 667.44216 235.5
[M+HCOO]- 729.44310 246.8
[M+CH3COO]- 743.45875 273.4
[M+Na-2H]- 705.41957 260.3
[M]+ 684.44435 251.5
[M]- 684.44545 251.5
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.