PubChemLite - 1355681-34-3 (C20H25NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25NO7/c1-12-17(10-16(22)20(27-12)26-9-5-4-8-18(23)24)28-19(25)14-11-21-15-7-3-2-6-13(14)15/h2-3,6-7,11-12,16-17,20-22H,4-5,8-10H2,1H3,(H,23,24)/t12-,16+,17+,20+/m0/s1

InChIKey

PTAMECMDMIIEJC-XZVYQEECSA-N

Compound name

5-[(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	194.3
[M-H]-	390.15584	192.5
[M+NH4]+	409.19694	199.0
[M+K]+	430.12628	192.0
[M+H-H2O]+	374.16038	182.3
[M+HCOO]-	436.16132	202.7
[M+CH3COO]-	450.17697	213.6
[M+Na-2H]-	412.13779	188.4
[M]+	391.16257	192.4
[M]-	391.16367	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17040

190.0

[M+Na]+

414.15234

194.3

[M-H]-

390.15584

192.5

[M+NH4]+

409.19694

199.0

[M+K]+

430.12628

192.0

[M+H-H2O]+

374.16038

182.3

[M+HCOO]-

436.16132

202.7

[M+CH3COO]-

450.17697

213.6

[M+Na-2H]-

412.13779

188.4

[M]+

391.16257

192.4

[M]-

391.16367

192.4

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

1355681-34-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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