PubChemLite - Chembl341797 (C29H37N5O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC2CCCCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C

InChI

InChI=1S/C29H37N5O7/c1-3-24(34-15-7-10-22(29(34)39)32-27(37)23-16-18(2)41-33-23)28(38)31-20(17-19-13-14-30-26(19)36)11-12-25(35)40-21-8-5-4-6-9-21/h7,10-12,15-16,19-21,24H,3-6,8-9,13-14,17H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)/b12-11+/t19-,20+,24-/m0/s1

InChIKey

MQLVPCIFKRUJFP-YIWALVRKSA-N

Compound name

cyclohexyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]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]+	568.27658	231.2
[M+Na]+	590.25852	228.1
[M-H]-	566.26202	238.3
[M+NH4]+	585.30312	230.1
[M+K]+	606.23246	226.4
[M+H-H2O]+	550.26656	220.5
[M+HCOO]-	612.26750	240.6
[M+CH3COO]-	626.28315	254.4
[M+Na-2H]-	588.24397	221.5
[M]+	567.26875	227.8
[M]-	567.26985	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.27658

231.2

[M+Na]+

590.25852

228.1

[M-H]-

566.26202

238.3

[M+NH4]+

585.30312

230.1

[M+K]+

606.23246

226.4

[M+H-H2O]+

550.26656

220.5

[M+HCOO]-

612.26750

240.6

[M+CH3COO]-

626.28315

254.4

[M+Na-2H]-

588.24397

221.5

[M]+

567.26875

227.8

[M]-

567.26985

227.8

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

Chembl341797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe