CID 154700042

Ns00117753

Structural Information

Molecular Formula
C34H39NO8
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=CC=C6
InChI
InChI=1S/C34H39NO8/c36-29-30(37)32(33(39)40)43-34(31(29)38)42-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)41-19-18-35-16-4-5-17-35/h1-3,6-9,11-13,15,20,26,28-32,34,36-38H,4-5,10,14,16-19H2,(H,39,40)/t26-,28+,29+,30+,31-,32+,34?/m1/s1
InChIKey
WBWCSRRUQKSEDJ-YYPWBVRDSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

589.2676 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27488 237.4
[M+Na]+ 612.25682 235.9
[M-H]- 588.26032 246.0
[M+NH4]+ 607.30142 235.7
[M+K]+ 628.23076 232.8
[M+H-H2O]+ 572.26486 225.5
[M+HCOO]- 634.26580 240.6
[M+CH3COO]- 648.28145 239.5
[M+Na-2H]- 610.24227 229.1
[M]+ 589.26705 231.9
[M]- 589.26815 231.9
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

No patent data available for this compound.