PubChemLite - Chembl140274 (C28H31N5O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OC4CCC4

InChI

InChI=1S/C28H31N5O7/c1-3-6-23(33-14-5-9-21(28(33)38)31-26(36)22-15-17(2)40-32-22)27(37)30-19(16-18-12-13-29-25(18)35)10-11-24(34)39-20-7-4-8-20/h1,5,9-11,14-15,18-20,23H,4,6-8,12-13,16H2,2H3,(H,29,35)(H,30,37)(H,31,36)/b11-10+/t18-,19+,23-/m0/s1

InChIKey

NAAPUTBPXQUAAW-ZBVVWYEHSA-N

Compound name

cyclobutyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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]+	550.22963	228.5
[M+Na]+	572.21157	226.5
[M-H]-	548.21507	230.8
[M+NH4]+	567.25617	221.3
[M+K]+	588.18551	227.3
[M+H-H2O]+	532.21961	205.6
[M+HCOO]-	594.22055	233.2
[M+CH3COO]-	608.23620	252.4
[M+Na-2H]-	570.19702	217.1
[M]+	549.22180	228.4
[M]-	549.22290	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.22963

228.5

[M+Na]+

572.21157

226.5

[M-H]-

548.21507

230.8

[M+NH4]+

567.25617

221.3

[M+K]+

588.18551

227.3

[M+H-H2O]+

532.21961

205.6

[M+HCOO]-

594.22055

233.2

[M+CH3COO]-

608.23620

252.4

[M+Na-2H]-

570.19702

217.1

[M]+

549.22180

228.4

[M]-

549.22290

228.4

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

Chembl140274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe