PubChemLite - 160399-35-9 (C26H40N4O6)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)C(=O)NCCCN1CCOCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21?,22-/m0/s1

InChIKey

TZVQRMYLYQNBOA-KEKNWZKVSA-N

Compound name

benzyl N-[(2S)-4-methyl-1-[[1-(3-morpholin-4-ylpropylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate

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]+	505.30208	225.8
[M+Na]+	527.28402	220.2
[M-H]-	503.28752	228.2
[M+NH4]+	522.32862	226.9
[M+K]+	543.25796	221.1
[M+H-H2O]+	487.29206	214.5
[M+HCOO]-	549.29300	237.7
[M+CH3COO]-	563.30865	250.2
[M+Na-2H]-	525.26947	219.9
[M]+	504.29425	224.9
[M]-	504.29535	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.30208

225.8

[M+Na]+

527.28402

220.2

[M-H]-

503.28752

228.2

[M+NH4]+

522.32862

226.9

[M+K]+

543.25796

221.1

[M+H-H2O]+

487.29206

214.5

[M+HCOO]-

549.29300

237.7

[M+CH3COO]-

563.30865

250.2

[M+Na-2H]-

525.26947

219.9

[M]+

504.29425

224.9

[M]-

504.29535

224.9

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

160399-35-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe