CID 154699768

Ns00117503

Structural Information

Molecular Formula
C32H37NO8
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4
InChI
InChI=1S/C32H37NO8/c1-4-25(20-9-6-5-7-10-20)26(21-13-15-23(16-14-21)39-18-17-33(2)3)22-11-8-12-24(19-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-16,19,27-30,32,34-36H,4,17-18H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32?/m0/s1
InChIKey
LLJQVSGWCSTGGW-AITOGICDSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.2519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.25918 236.0
[M+Na]+ 586.24112 234.7
[M-H]- 562.24462 243.7
[M+NH4]+ 581.28572 234.7
[M+K]+ 602.21506 234.0
[M+H-H2O]+ 546.24916 224.2
[M+HCOO]- 608.25010 245.3
[M+CH3COO]- 622.26575 254.1
[M+Na-2H]- 584.22657 228.9
[M]+ 563.25135 235.8
[M]- 563.25245 235.8
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.