PubChemLite - Schembl6374141 (C28H33BrN4O4)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=N1)[C@@H]2C[C@@](N([C@H]2C3=CC=CC=N3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)Br)(CC(C)C)C(=O)O

InChI

InChI=1S/C28H33BrN4O4/c1-16(2)14-28(26(35)36)15-19(24-31-17(3)32-37-24)23(22-9-7-8-12-30-22)33(28)25(34)18-10-11-20(21(29)13-18)27(4,5)6/h7-13,16,19,23H,14-15H2,1-6H3,(H,35,36)/t19-,23-,28+/m1/s1

InChIKey

KVJFQTNQQDPDGU-VZQQDINASA-N

Compound name

(2S,4R,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylic 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]+	569.17578	225.2
[M+Na]+	591.15772	233.2
[M-H]-	567.16122	235.7
[M+NH4]+	586.20232	231.7
[M+K]+	607.13166	223.5
[M+H-H2O]+	551.16576	223.2
[M+HCOO]-	613.16670	233.5
[M+CH3COO]-	627.18235	245.2
[M+Na-2H]-	589.14317	220.4
[M]+	568.16795	246.4
[M]-	568.16905	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.17578

225.2

[M+Na]+

591.15772

233.2

[M-H]-

567.16122

235.7

[M+NH4]+

586.20232

231.7

[M+K]+

607.13166

223.5

[M+H-H2O]+

551.16576

223.2

[M+HCOO]-

613.16670

233.5

[M+CH3COO]-

627.18235

245.2

[M+Na-2H]-

589.14317

220.4

[M]+

568.16795

246.4

[M]-

568.16905

246.4

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

Schembl6374141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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