Thomsen-friedenreich antigen (C14H25NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1

InChIKey

QCQYVCMYGCHVMR-AAZUGDAUSA-N

Compound name

N-[(2R,3R,4S,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide

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]+	384.150036	182.0
[M+Na]+	406.131978	181.5
[M-H]-	382.135484	175.6
[M+NH4]+	401.176583	186.4
[M+K]+	422.105918	183.6
[M+H-H2O]+	366.140020	175.3
[M+HCOO]-	428.140961	187.4
[M+CH3COO]-	442.156611	211.3
[M+Na-2H]-	404.117426	175.3
[M]+	383.14221142	179.4
[M]-	383.14330858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.150036

182.0

[M+Na]+

406.131978

181.5

[M-H]-

382.135484

175.6

[M+NH4]+

401.176583

186.4

[M+K]+

422.105918

183.6

[M+H-H2O]+

366.140020

175.3

[M+HCOO]-

428.140961

187.4

[M+CH3COO]-

442.156611

211.3

[M+Na-2H]-

404.117426

175.3

[M]+

383.14221142

179.4

[M]-

383.14330858

179.4

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

Thomsen-friedenreich antigen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe