PubChemLite - Chembl141136 (C27H31N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C)/C

InChI

InChI=1S/C27H31N5O7/c1-5-8-22(32-12-7-9-20(26(32)36)30-24(34)21-14-17(4)39-31-21)25(35)29-19(13-16(3)27(37)38-6-2)15-18-10-11-28-23(18)33/h1,7,9,12-14,18-19,22H,6,8,10-11,15H2,2-4H3,(H,28,33)(H,29,35)(H,30,34)/b16-13+/t18-,19+,22-/m0/s1

InChIKey

GIHOQEOWBNLQKL-JDONLOHQSA-N

Compound name

ethyl (E,4S)-2-methyl-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.

Chembl141136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe