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
2
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 220.5
[M+Na]+ 543.19492 219.3
[M-H]- 519.19842 221.6
[M+NH4]+ 538.23952 219.1
[M+K]+ 559.16886 219.9
[M+H-H2O]+ 503.20296 210.7
[M+HCOO]- 565.20390 227.3
[M+CH3COO]- 579.21955 245.5
[M+Na-2H]- 541.18037 212.7
[M]+ 520.20515 217.5
[M]- 520.20625 217.5
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.