CID 14163894

Mon1 compound

Structural Information

Molecular Formula
C37H64O11
SMILES
CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)OC)OC)C)O)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
InChI
InChI=1S/C37H64O11/c1-11-35(32-21(3)17-27(44-32)29-20(2)16-22(4)37(41,19-38)47-29)13-12-28(45-35)34(8)14-15-36(48-34)18-26(39)23(5)31(46-36)24(6)30(42-9)25(7)33(40)43-10/h20-32,38-39,41H,11-19H2,1-10H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32+,34-,35-,36+,37-/m0/s1
InChIKey
PFRZSHIENRKVSE-QNAGYLPBSA-N
Compound name
methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

684.4449 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.45218 246.8
[M+Na]+ 707.43412 247.7
[M-H]- 683.43762 249.2
[M+NH4]+ 702.47872 249.0
[M+K]+ 723.40806 251.2
[M+H-H2O]+ 667.44216 240.0
[M+HCOO]- 729.44310 250.5
[M+CH3COO]- 743.45875 273.3
[M+Na-2H]- 705.41957 267.1
[M]+ 684.44435 254.5
[M]- 684.44545 254.5
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