PubChemLite - Chembl140064 (C30H35N5O7)

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)OC4CCCCC4

InChI

InChI=1S/C30H35N5O7/c1-3-8-25(35-16-7-11-23(30(35)40)33-28(38)24-17-19(2)42-34-24)29(39)32-21(18-20-14-15-31-27(20)37)12-13-26(36)41-22-9-5-4-6-10-22/h1,7,11-13,16-17,20-22,25H,4-6,8-10,14-15,18H2,2H3,(H,31,37)(H,32,39)(H,33,38)/b13-12+/t20-,21+,25-/m0/s1

InChIKey

DIZWVBXKVFGDHD-XSAOTLCTSA-N

Compound name

cyclohexyl (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]+	578.26094	234.2
[M+Na]+	600.24288	233.9
[M-H]-	576.24638	236.6
[M+NH4]+	595.28748	231.6
[M+K]+	616.21682	228.7
[M+H-H2O]+	560.25092	216.7
[M+HCOO]-	622.25186	237.9
[M+CH3COO]-	636.26751	255.8
[M+Na-2H]-	598.22833	222.9
[M]+	577.25311	224.4
[M]-	577.25421	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.26094

234.2

[M+Na]+

600.24288

233.9

[M-H]-

576.24638

236.6

[M+NH4]+

595.28748

231.6

[M+K]+

616.21682

228.7

[M+H-H2O]+

560.25092

216.7

[M+HCOO]-

622.25186

237.9

[M+CH3COO]-

636.26751

255.8

[M+Na-2H]-

598.22833

222.9

[M]+

577.25311

224.4

[M]-

577.25421

224.4

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

Chembl140064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe