PubChemLite - Chembl343497 (C27H31N5O7)

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)OC(C)C

InChI

InChI=1S/C27H31N5O7/c1-5-7-22(32-13-6-8-20(27(32)37)30-25(35)21-14-17(4)39-31-21)26(36)29-19(9-10-23(33)38-16(2)3)15-18-11-12-28-24(18)34/h1,6,8-10,13-14,16,18-19,22H,7,11-12,15H2,2-4H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t18-,19+,22-/m0/s1

InChIKey

MBRDZIGTYCVYCV-FRRZSUEUSA-N

Compound name

propan-2-yl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]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]+	538.22963	227.5
[M+Na]+	560.21157	229.2
[M-H]-	536.21507	228.5
[M+NH4]+	555.25617	227.0
[M+K]+	576.18551	225.9
[M+H-H2O]+	520.21961	210.6
[M+HCOO]-	582.22055	234.0
[M+CH3COO]-	596.23620	250.9
[M+Na-2H]-	558.19702	216.8
[M]+	537.22180	222.1
[M]-	537.22290	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.22963

227.5

[M+Na]+

560.21157

229.2

[M-H]-

536.21507

228.5

[M+NH4]+

555.25617

227.0

[M+K]+

576.18551

225.9

[M+H-H2O]+

520.21961

210.6

[M+HCOO]-

582.22055

234.0

[M+CH3COO]-

596.23620

250.9

[M+Na-2H]-

558.19702

216.8

[M]+

537.22180

222.1

[M]-

537.22290

222.1

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

Chembl343497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe