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

literature stripe

Patent stripe

patents stripe