PubChemLite - Icas#9 (C20H25NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/t11-,12+,16-,17-,20-/m1/s1

InChIKey

GIZBXORWWXIWKX-VEZRURDRSA-N

Compound name

(4R)-4-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentanoic 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]+	392.17040	190.0
[M+Na]+	414.15234	194.0
[M-H]-	390.15584	192.6
[M+NH4]+	409.19694	198.9
[M+K]+	430.12628	192.4
[M+H-H2O]+	374.16038	182.6
[M+HCOO]-	436.16132	201.8
[M+CH3COO]-	450.17697	214.6
[M+Na-2H]-	412.13779	187.3
[M]+	391.16257	191.9
[M]-	391.16367	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17040

190.0

[M+Na]+

414.15234

194.0

[M-H]-

390.15584

192.6

[M+NH4]+

409.19694

198.9

[M+K]+

430.12628

192.4

[M+H-H2O]+

374.16038

182.6

[M+HCOO]-

436.16132

201.8

[M+CH3COO]-

450.17697

214.6

[M+Na-2H]-

412.13779

187.3

[M]+

391.16257

191.9

[M]-

391.16367

191.9

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

Icas#9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe