Chebi:143440 (C25H32N2O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	505.218076	218.0
[M+Na]+	527.200018	216.8
[M-H]-	503.203524	220.2
[M+NH4]+	522.244623	217.8
[M+K]+	543.173958	216.8
[M+H-H2O]+	487.208060	208.1
[M+HCOO]-	549.209001	226.3
[M+CH3COO]-	563.224651	242.9
[M+Na-2H]-	525.185466	211.0
[M]+	504.21025142	214.9
[M]-	504.21134858	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.218076

218.0

[M+Na]+

527.200018

216.8

[M-H]-

503.203524

220.2

[M+NH4]+

522.244623

217.8

[M+K]+

543.173958

216.8

[M+H-H2O]+

487.208060

208.1

[M+HCOO]-

549.209001

226.3

[M+CH3COO]-

563.224651

242.9

[M+Na-2H]-

525.185466

211.0

[M]+

504.21025142

214.9

[M]-

504.21134858

214.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chebi:143440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe