PubChemLite - Ssr126768a (C33H31Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C

InChI

InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1

InChIKey

UENRBNCNIZQNTR-XIFFEERXSA-N

Compound name

4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide

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]+	604.17648	245.3
[M+Na]+	626.15842	253.6
[M-H]-	602.16192	256.9
[M+NH4]+	621.20302	251.3
[M+K]+	642.13236	246.9
[M+H-H2O]+	586.16646	232.6
[M+HCOO]-	648.16740	253.6
[M+CH3COO]-	662.18305	251.8
[M+Na-2H]-	624.14387	240.7
[M]+	603.16865	255.8
[M]-	603.16975	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.17648

245.3

[M+Na]+

626.15842

253.6

[M-H]-

602.16192

256.9

[M+NH4]+

621.20302

251.3

[M+K]+

642.13236

246.9

[M+H-H2O]+

586.16646

232.6

[M+HCOO]-

648.16740

253.6

[M+CH3COO]-

662.18305

251.8

[M+Na-2H]-

624.14387

240.7

[M]+

603.16865

255.8

[M]-

603.16975

255.8

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

Ssr126768a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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