PubChemLite - 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]+	448.19661	204.3
[M+Na]+	470.17855	205.2
[M-H]-	446.18205	208.3
[M+NH4]+	465.22315	207.9
[M+K]+	486.15249	204.0
[M+H-H2O]+	430.18659	194.4
[M+HCOO]-	492.18753	216.0
[M+CH3COO]-	506.20318	227.5
[M+Na-2H]-	468.16400	201.7
[M]+	447.18878	203.8
[M]-	447.18988	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.19661

204.3

[M+Na]+

470.17855

205.2

[M-H]-

446.18205

208.3

[M+NH4]+

465.22315

207.9

[M+K]+

486.15249

204.0

[M+H-H2O]+

430.18659

194.4

[M+HCOO]-

492.18753

216.0

[M+CH3COO]-

506.20318

227.5

[M+Na-2H]-

468.16400

201.7

[M]+

447.18878

203.8

[M]-

447.18988

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