Chebi:143445 (C25H32N2O10)

Structural Information

Molecular Formula

SMILES

CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)C(=O)N)O

InChI

InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-16(28)14-9-15(23(26)33)18(29)17(10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,16,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,16?,19-,20-,21+,22-,25?/m0/s1

InChIKey

NPOZFWTUATUTMU-DSENARESSA-N

Compound name

(2S,3S,4S,5R)-6-[3-carbamoyl-2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenoxy]-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]+	521.212976	220.5
[M+Na]+	543.194918	219.3
[M-H]-	519.198424	221.6
[M+NH4]+	538.239523	219.1
[M+K]+	559.168858	219.9
[M+H-H2O]+	503.202960	210.7
[M+HCOO]-	565.203901	227.3
[M+CH3COO]-	579.219551	245.5
[M+Na-2H]-	541.180366	212.7
[M]+	520.20515142	217.5
[M]-	520.20624858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.212976

220.5

[M+Na]+

543.194918

219.3

[M-H]-

519.198424

221.6

[M+NH4]+

538.239523

219.1

[M+K]+

559.168858

219.9

[M+H-H2O]+

503.202960

210.7

[M+HCOO]-

565.203901

227.3

[M+CH3COO]-

579.219551

245.5

[M+Na-2H]-

541.180366

212.7

[M]+

520.20515142

217.5

[M]-

520.20624858

217.5

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

Chebi:143445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe