PubChemLite - Nhehbdjzhmtspi-uhfffaoysa-n (C18H18F17NO6S)

Structural Information

Molecular Formula

SMILES

C(CCN(CCCCC(=O)O)S(=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)CC(=O)O

InChI

InChI=1S/C18H18F17NO6S/c19-11(20,13(23,24)15(27,28)17(31,32)33)12(21,22)14(25,26)16(29,30)18(34,35)43(41,42)36(7-3-1-5-9(37)38)8-4-2-6-10(39)40/h1-8H2,(H,37,38)(H,39,40)

InChIKey

NHEHBDJZHMTSPI-UHFFFAOYSA-N

Compound name

5-[4-carboxybutyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]pentanoic 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]+	700.06563	208.1
[M+Na]+	722.04757	211.2
[M-H]-	698.05107	220.2
[M+NH4]+	717.09217	221.7
[M+K]+	738.02151	222.8
[M+H-H2O]+	682.05561	195.5
[M+HCOO]-	744.05655	218.3
[M+CH3COO]-	758.07220	263.0
[M+Na-2H]-	720.03302	203.3
[M]+	699.05780	207.5
[M]-	699.05890	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.06563

208.1

[M+Na]+

722.04757

211.2

[M-H]-

698.05107

220.2

[M+NH4]+

717.09217

221.7

[M+K]+

738.02151

222.8

[M+H-H2O]+

682.05561

195.5

[M+HCOO]-

744.05655

218.3

[M+CH3COO]-

758.07220

263.0

[M+Na-2H]-

720.03302

203.3

[M]+

699.05780

207.5

[M]-

699.05890

207.5

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

Nhehbdjzhmtspi-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe