Dtxsid301348987 (C28H22F34N2O4)

Structural Information

Molecular Formula

SMILES

C(CCCNC(=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)CCNC(=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

InChI

InChI=1S/C28H22F34N2O4/c29-13(30,15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)5-9-67-11(65)63-7-3-1-2-4-8-64-12(66)68-10-6-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h1-10H2,(H,63,65)(H,64,66)

InChIKey

ZZPHVBISPDCCKL-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)hexyl]carbamate

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]+	1097.110876	255.3
[M+Na]+	1119.092818	257.1
[M-H]-	1095.096324	270.8
[M+NH4]+	1114.137423	268.7
[M+K]+	1135.066758	273.7
[M+H-H2O]+	1079.100860	241.7
[M+HCOO]-	1141.101801	264.0
[M+CH3COO]-	1155.117451	290.9
[M+Na-2H]-	1117.078266	255.5
[M]+	1096.10305142	250.2
[M]-	1096.10414858	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1097.110876

255.3

[M+Na]+

1119.092818

257.1

[M-H]-

1095.096324

270.8

[M+NH4]+

1114.137423

268.7

[M+K]+

1135.066758

273.7

[M+H-H2O]+

1079.100860

241.7

[M+HCOO]-

1141.101801

264.0

[M+CH3COO]-

1155.117451

290.9

[M+Na-2H]-

1117.078266

255.5

[M]+

1096.10305142

250.2

[M]-

1096.10414858

250.2

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

Dtxsid301348987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe