CID 137553861

Chebi:143442

Structural Information

Molecular Formula
C25H32N2O10
SMILES
CC(CCC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NCC(C3=CC(=C(C=C3)O)C(=O)N)O
InChI
InChI=1S/C25H32N2O10/c1-12(27-11-18(29)14-6-9-17(28)16(10-14)23(26)33)2-3-13-4-7-15(8-5-13)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h4-10,12,18-22,25,27-32H,2-3,11H2,1H3,(H2,26,33)(H,34,35)/t12?,18?,19-,20-,21+,22-,25?/m0/s1
InChIKey
KCEJCVJALDWNQV-DAFDMZOXSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2057 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.21298 221.8
[M+Na]+ 543.19492 225.9
[M+NH4]+ 538.23952 221.1
[M+K]+ 559.16886 227.2
[M-H]- 519.19842 222.4
[M+Na-2H]- 541.18037 219.5
[M]+ 520.20515 221.5
[M]- 520.20625 221.5
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.