PubChemLite - Unii-7lni1e5efa (C42H38ClF3N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC=CC=C5C(F)(F)F)CCS(=O)(=O)C6=CC=C(C=C6)CCC(=O)O

InChI

InChI=1S/C42H38ClF3N2O6S2/c43-33-18-21-38-36(27-33)35(24-26-55(51,52)34-19-15-29(16-20-34)17-22-40(49)50)39(48(38)41(30-9-3-1-4-10-30)31-11-5-2-6-12-31)23-25-47-56(53,54)28-32-13-7-8-14-37(32)42(44,45)46/h1-16,18-21,27,41,47H,17,22-26,28H2,(H,49,50)

InChIKey

HWNIPKHEEVNHMN-UHFFFAOYSA-N

Compound name

3-[4-[2-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]ethylsulfonyl]phenyl]propanoic acid

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]+	823.18848	276.1
[M+Na]+	845.17042	285.3
[M+NH4]+	840.21502	276.9
[M+K]+	861.14436	276.8
[M-H]-	821.17392	278.2
[M+Na-2H]-	843.15587	283.3
[M]+	822.18065	278.9
[M]-	822.18175	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.18848

276.1

[M+Na]+

845.17042

285.3

[M+NH4]+

840.21502

276.9

[M+K]+

861.14436

276.8

[M-H]-

821.17392

278.2

[M+Na-2H]-

843.15587

283.3

[M]+

822.18065

278.9

[M]-

822.18175

278.9

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

Unii-7lni1e5efa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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