Ns00117318 (C23H29NO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O[C@H](CCNC)C3=CC=CC=C3

InChI

InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1

InChIKey

DJWNPJFKTPNTAE-RBEFBJKVSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-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]+	448.196606	205.1
[M+Na]+	470.178548	206.9
[M-H]-	446.182054	209.6
[M+NH4]+	465.223153	209.0
[M+K]+	486.152488	205.9
[M+H-H2O]+	430.186590	195.4
[M+HCOO]-	492.187531	216.8
[M+CH3COO]-	506.203181	229.0
[M+Na-2H]-	468.163996	201.7
[M]+	447.18878142	205.1
[M]-	447.18987858	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.196606

205.1

[M+Na]+

470.178548

206.9

[M-H]-

446.182054

209.6

[M+NH4]+

465.223153

209.0

[M+K]+

486.152488

205.9

[M+H-H2O]+

430.186590

195.4

[M+HCOO]-

492.187531

216.8

[M+CH3COO]-

506.203181

229.0

[M+Na-2H]-

468.163996

201.7

[M]+

447.18878142

205.1

[M]-

447.18987858

205.1

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

Ns00117318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe