CID 137553860

Chebi:143440

Structural Information

Molecular Formula
C25H32N2O9
SMILES
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C25H32N2O9/c1-13(7-8-14-5-3-2-4-6-14)27-12-18(15-9-10-17(28)16(11-15)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-11,13,18-22,25,27-31H,7-8,12H2,1H3,(H2,26,32)(H,33,34)/t13?,18?,19-,20-,21+,22-,25?/m0/s1
InChIKey
VIYRNFMUCGLARY-KPYAUVIUSA-N
Compound name
(2S,3S,4S,5R)-6-[1-(3-carbamoyl-4-hydroxyphenyl)-2-(4-phenylbutan-2-ylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2108 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21808 219.4
[M+Na]+ 527.20002 224.1
[M+NH4]+ 522.24462 219.6
[M+K]+ 543.17396 224.3
[M-H]- 503.20352 220.9
[M+Na-2H]- 525.18547 218.3
[M]+ 504.21025 219.5
[M]- 504.21135 219.5
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.