PubChemLite - Aes-135 (C33H29F6N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CN(C2=CC=C(C=C2)C(=O)NO)C(=O)CN(CC3=C(C(=C(C(=C3F)F)F)F)F)S(=O)(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)

InChIKey

LTRKEOBJRDKIHB-UHFFFAOYSA-N

Compound name

4-[(4-tert-butylphenyl)methyl-[2-[(4-fluorophenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide

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]+	694.18048	236.9
[M+Na]+	716.16242	240.4
[M+NH4]+	711.20702	235.6
[M+K]+	732.13636	235.9
[M-H]-	692.16592	234.1
[M+Na-2H]-	714.14787	238.6
[M]+	693.17265	236.4
[M]-	693.17375	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.18048

236.9

[M+Na]+

716.16242

240.4

[M+NH4]+

711.20702

235.6

[M+K]+

732.13636

235.9

[M-H]-

692.16592

234.1

[M+Na-2H]-

714.14787

238.6

[M]+

693.17265

236.4

[M]-

693.17375

236.4

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

Aes-135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe