PubChemLite - Nsc676872 (C26H40F18N6O12S6)

Structural Information

Molecular Formula

SMILES

C1CCN(CCCN(CCCN(CCCCN(CCCN(CCCN(C1)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C26H40F18N6O12S6/c27-21(28,29)63(51,52)45-9-1-2-10-46(64(53,54)22(30,31)32)14-6-18-50(68(61,62)26(42,43)44)20-8-16-48(66(57,58)24(36,37)38)12-4-3-11-47(65(55,56)23(33,34)35)15-7-19-49(17-5-13-45)67(59,60)25(39,40)41/h1-20H2

InChIKey

HSZBXSDPYDDSLR-UHFFFAOYSA-N

Compound name

1,5,9,14,18,22-hexakis(trifluoromethylsulfonyl)-1,5,9,14,18,22-hexazacyclohexacosane

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]+	1163.0814	254.9
[M+Na]+	1185.0633	267.0
[M-H]-	1161.0668	253.2
[M+NH4]+	1180.1079	257.1
[M+K]+	1201.0373	241.6
[M+H-H2O]+	1145.0714	239.1
[M+HCOO]-	1207.0723	258.6
[M+CH3COO]-	1221.0880	279.9
[M+Na-2H]-	1183.0488	259.1
[M]+	1162.0736	267.2
[M]-	1162.0746	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1163.0814

254.9

[M+Na]+

1185.0633

267.0

[M-H]-

1161.0668

253.2

[M+NH4]+

1180.1079

257.1

[M+K]+

1201.0373

241.6

[M+H-H2O]+

1145.0714

239.1

[M+HCOO]-

1207.0723

258.6

[M+CH3COO]-

1221.0880

279.9

[M+Na-2H]-

1183.0488

259.1

[M]+

1162.0736

267.2

[M]-

1162.0746

267.2

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

Nsc676872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe