PubChemLite - Carbamic acid, [5-[[[2-[[(heptadecafluoroisooctyl)sulfonyl]methylamino]ethoxy]carbonyl]amino]-2-methylphenyl]-, 9-octadecenyl ester (C38H50F17N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCCOC(=O)NC1=C(C=CC(=C1)NC(=O)OCCN(C)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C

InChI

InChI=1S/C38H50F17N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-63-30(60)57-28-25-27(21-20-26(28)2)56-29(59)64-24-22-58(3)65(61,62)38(54,55)35(46,47)34(44,45)33(42,43)32(40,41)31(39,36(48,49)50)37(51,52)53/h11-12,20-21,25H,4-10,13-19,22-24H2,1-3H3,(H,56,59)(H,57,60)

InChIKey

VPUBPEWSNIAMAS-UHFFFAOYSA-N

Compound name

octadec-9-enyl N-[2-methyl-5-[2-[methyl-[1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptyl]sulfonylamino]ethoxycarbonylamino]phenyl]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]+	1000.3222	157.6
[M+Na]+	1022.3041	157.6
[M+NH4]+	1017.3487	157.8
[M+K]+	1038.2781	157.7
[M-H]-	998.30762	157.5
[M+Na-2H]-	1020.2896	157.2
[M]+	999.31435	157.6
[M]-	999.31545	157.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1000.3222

157.6

[M+Na]+

1022.3041

157.6

[M+NH4]+

1017.3487

157.8

[M+K]+

1038.2781

157.7

[M-H]-

998.30762

157.5

[M+Na-2H]-

1020.2896

157.2

[M]+

999.31435

157.6

[M]-

999.31545

157.6

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

Carbamic acid, [5-[[[2-[[(heptadecafluoroisooctyl)sulfonyl]methylamino]ethoxy]carbonyl]amino]-2-methylphenyl]-, 9-octadecenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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