PubChemLite - Chembl1179372 (C28H39F17NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(C)C

InChI

InChI=1S/C28H39F17NO4/c1-5-6-7-8-9-10-11-12-13-19(47)50-18(17-46(2,3)4)16-20(48)49-15-14-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h18H,5-17H2,1-4H3/q+1/t18-/m1/s1

InChIKey

FQADXQVPRRQICA-GOSISDBHSA-N

Compound name

[(2R)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-oxo-2-undecanoyloxybutyl]-trimethylazanium

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]+	777.26802	251.7
[M+Na]+	799.24996	255.6
[M-H]-	775.25346	263.1
[M+NH4]+	794.29456	267.3
[M+K]+	815.22390	268.5
[M+H-H2O]+	759.25800	236.0
[M+HCOO]-	821.25894	263.7
[M+CH3COO]-	835.27459	278.2
[M+Na-2H]-	797.23541	243.7
[M]+	776.26019	249.1
[M]-	776.26129	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.26802

251.7

[M+Na]+

799.24996

255.6

[M-H]-

775.25346

263.1

[M+NH4]+

794.29456

267.3

[M+K]+

815.22390

268.5

[M+H-H2O]+

759.25800

236.0

[M+HCOO]-

821.25894

263.7

[M+CH3COO]-

835.27459

278.2

[M+Na-2H]-

797.23541

243.7

[M]+

776.26019

249.1

[M]-

776.26129

249.1

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

Chembl1179372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe