PubChemLite - Na-hexanoyl-nb-inosityltryptophan (C23H32N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)NC(CC1=CN(C2=CC=CC=C21)C3C(C(C(C(C3O)O)O)O)O)C(=O)O

InChI

InChI=1S/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33)

InChIKey

ZUUILEUIJMVLIM-UHFFFAOYSA-N

Compound name

2-(hexanoylamino)-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)indol-3-yl]propanoic 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]+	465.22313	207.4
[M+Na]+	487.20507	209.5
[M-H]-	463.20857	205.7
[M+NH4]+	482.24967	212.7
[M+K]+	503.17901	206.3
[M+H-H2O]+	447.21311	200.4
[M+HCOO]-	509.21405	215.4
[M+CH3COO]-	523.22970	229.9
[M+Na-2H]-	485.19052	200.7
[M]+	464.21530	206.3
[M]-	464.21640	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22313

207.4

[M+Na]+

487.20507

209.5

[M-H]-

463.20857

205.7

[M+NH4]+

482.24967

212.7

[M+K]+

503.17901

206.3

[M+H-H2O]+

447.21311

200.4

[M+HCOO]-

509.21405

215.4

[M+CH3COO]-

523.22970

229.9

[M+Na-2H]-

485.19052

200.7

[M]+

464.21530

206.3

[M]-

464.21640

206.3

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

Na-hexanoyl-nb-inosityltryptophan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe