PubChemLite - Pha-665752 (C32H34Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\4/C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O

InChI

InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1

InChIKey

OYONTEXKYJZFHA-SSHUPFPWSA-N

Compound name

(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

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]+	641.17508	245.0
[M+Na]+	663.15702	254.9
[M+NH4]+	658.20162	248.8
[M+K]+	679.13096	253.9
[M-H]-	639.16052	248.7
[M+Na-2H]-	661.14247	247.3
[M]+	640.16725	248.0
[M]-	640.16835	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.17508

245.0

[M+Na]+

663.15702

254.9

[M+NH4]+

658.20162

248.8

[M+K]+

679.13096

253.9

[M-H]-

639.16052

248.7

[M+Na-2H]-

661.14247

247.3

[M]+

640.16725

248.0

[M]-

640.16835

248.0

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

Pha-665752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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