PubChemLite - Chembl133016 (C27H40N6O6)

Structural Information

Molecular Formula

SMILES

CC(C(=O)C1=NC2=C(O1)C=CC=N2)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C

InChI

InChI=1S/C27H40N6O6/c1-15(20(36)25-32-22-17(39-25)11-10-12-28-22)29-23(37)16(13-19(35)33(8)9)30-24(38)21(27(5,6)7)31-18(34)14-26(2,3)4/h10-12,15-16,21H,13-14H2,1-9H3,(H,29,37)(H,30,38)(H,31,34)/t15?,16-,21+/m0/s1

InChIKey

VNUAFTKUUHDVCJ-XLHBHFNASA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide

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]+	545.30818	232.1
[M+Na]+	567.29012	230.5
[M-H]-	543.29362	235.6
[M+NH4]+	562.33472	234.7
[M+K]+	583.26406	234.4
[M+H-H2O]+	527.29816	223.9
[M+HCOO]-	589.29910	245.0
[M+CH3COO]-	603.31475	264.4
[M+Na-2H]-	565.27557	230.2
[M]+	544.30035	238.1
[M]-	544.30145	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.30818

232.1

[M+Na]+

567.29012

230.5

[M-H]-

543.29362

235.6

[M+NH4]+

562.33472

234.7

[M+K]+

583.26406

234.4

[M+H-H2O]+

527.29816

223.9

[M+HCOO]-

589.29910

245.0

[M+CH3COO]-

603.31475

264.4

[M+Na-2H]-

565.27557

230.2

[M]+

544.30035

238.1

[M]-

544.30145

238.1

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

Chembl133016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe