PubChemLite - Chembl133638 (C29H43N5O6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)OC(=N2)C(=O)C(C)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/C29H43N5O6/c1-16-12-11-13-19-22(16)33-27(40-19)23(37)17(2)30-25(38)18(14-21(36)34(9)10)31-26(39)24(29(6,7)8)32-20(35)15-28(3,4)5/h11-13,17-18,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,32,35)/t17?,18-,24+/m0/s1

InChIKey

QMRLQYRCRDAKAJ-DEGRPQNXSA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-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]+	558.32863	238.0
[M+Na]+	580.31057	236.5
[M-H]-	556.31407	242.4
[M+NH4]+	575.35517	235.4
[M+K]+	596.28451	240.2
[M+H-H2O]+	540.31861	230.5
[M+HCOO]-	602.31955	251.4
[M+CH3COO]-	616.33520	268.9
[M+Na-2H]-	578.29602	234.0
[M]+	557.32080	244.6
[M]-	557.32190	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.32863

238.0

[M+Na]+

580.31057

236.5

[M-H]-

556.31407

242.4

[M+NH4]+

575.35517

235.4

[M+K]+

596.28451

240.2

[M+H-H2O]+

540.31861

230.5

[M+HCOO]-

602.31955

251.4

[M+CH3COO]-

616.33520

268.9

[M+Na-2H]-

578.29602

234.0

[M]+

557.32080

244.6

[M]-

557.32190

244.6

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

Chembl133638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe