3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl beta-d-glucopyranosiduronic acid (C16H13F17O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H13F17O7/c17-9(18,1-2-39-8-5(36)3(34)4(35)6(40-8)7(37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6,8,34-36H,1-2H2,(H,37,38)/t3-,4-,5+,6-,8+/m0/s1

InChIKey

UZMXIMHOMUBIEV-UQGZVRACSA-N

Compound name

(2S,3S,4S,5R,6R)-6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-3,4,5-trihydroxyoxane-2-carboxylic 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]+	641.046276	183.1
[M+Na]+	663.028218	185.3
[M-H]-	639.031724	193.9
[M+NH4]+	658.072823	190.7
[M+K]+	679.002158	193.8
[M+H-H2O]+	623.036260	172.0
[M+HCOO]-	685.037201	203.3
[M+CH3COO]-	699.052851	251.8
[M+Na-2H]-	661.013666	178.3
[M]+	640.03845142	179.3
[M]-	640.03954858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.046276

183.1

[M+Na]+

663.028218

185.3

[M-H]-

639.031724

193.9

[M+NH4]+

658.072823

190.7

[M+K]+

679.002158

193.8

[M+H-H2O]+

623.036260

172.0

[M+HCOO]-

685.037201

203.3

[M+CH3COO]-

699.052851

251.8

[M+Na-2H]-

661.013666

178.3

[M]+

640.03845142

179.3

[M]-

640.03954858

179.3

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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl beta-d-glucopyranosiduronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe