PubChemLite - Alpha-c-mannosyltryptophan (C17H22N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1

InChIKey

CPXSBHKDEPPWIX-RAYCSJGISA-N

Compound name

(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-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]+	367.14998	184.2
[M+Na]+	389.13192	190.8
[M+NH4]+	384.17652	186.7
[M+K]+	405.10586	192.4
[M-H]-	365.13542	183.7
[M+Na-2H]-	387.11737	182.1
[M]+	366.14215	184.2
[M]-	366.14325	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.14998

184.2

[M+Na]+

389.13192

190.8

[M+NH4]+

384.17652

186.7

[M+K]+

405.10586

192.4

[M-H]-

365.13542

183.7

[M+Na-2H]-

387.11737

182.1

[M]+

366.14215

184.2

[M]-

366.14325

184.2

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

Alpha-c-mannosyltryptophan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe