Ns00117461 (C23H29NO8)

Structural Information

Molecular Formula

SMILES

CNCC[C@H](C1=CC=CC=C1)OC2=CC=CC=C2COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C23H29NO8/c1-24-12-11-17(14-7-3-2-4-8-14)31-16-10-6-5-9-15(16)13-30-23-20(27)18(25)19(26)21(32-23)22(28)29/h2-10,17-21,23-27H,11-13H2,1H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1

InChIKey

JTFZJNBQBJLYRG-RBEFBJKVSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenyl]methoxy]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	204.3
[M+Na]+	470.178548	205.2
[M-H]-	446.182054	208.3
[M+NH4]+	465.223153	207.9
[M+K]+	486.152488	204.0
[M+H-H2O]+	430.186590	194.4
[M+HCOO]-	492.187531	216.0
[M+CH3COO]-	506.203181	227.5
[M+Na-2H]-	468.163996	201.7
[M]+	447.18878142	203.8
[M]-	447.18987858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.196606

204.3

[M+Na]+

470.178548

205.2

[M-H]-

446.182054

208.3

[M+NH4]+

465.223153

207.9

[M+K]+

486.152488

204.0

[M+H-H2O]+

430.186590

194.4

[M+HCOO]-

492.187531

216.0

[M+CH3COO]-

506.203181

227.5

[M+Na-2H]-

468.163996

201.7

[M]+

447.18878142

203.8

[M]-

447.18987858

203.8

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

Ns00117461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe