PubChemLite - Chembl417823 (C30H42FN3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)CC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2

InChI

InChI=1S/C30H42FN3O6S/c1-4-40-27(37)16-14-23(13-15-26(32)36)33-29(38)21(17-20-9-11-22(31)12-10-20)18-25(35)28(19(2)3)34-30(39)41-24-7-5-6-8-24/h9-12,14,16,19,21,23-24,28H,4-8,13,15,17-18H2,1-3H3,(H2,32,36)(H,33,38)(H,34,39)/b16-14+/t21-,23+,28+/m1/s1

InChIKey

VNEKXZFOAMTPSF-QIJBOLTISA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoyl]amino]-7-oxohept-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]+	592.28511	246.9
[M+Na]+	614.26705	240.6
[M-H]-	590.27055	247.9
[M+NH4]+	609.31165	249.1
[M+K]+	630.24099	238.8
[M+H-H2O]+	574.27509	237.0
[M+HCOO]-	636.27603	253.0
[M+CH3COO]-	650.29168	263.9
[M+Na-2H]-	612.25250	232.7
[M]+	591.27728	246.5
[M]-	591.27838	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.28511

246.9

[M+Na]+

614.26705

240.6

[M-H]-

590.27055

247.9

[M+NH4]+

609.31165

249.1

[M+K]+

630.24099

238.8

[M+H-H2O]+

574.27509

237.0

[M+HCOO]-

636.27603

253.0

[M+CH3COO]-

650.29168

263.9

[M+Na-2H]-

612.25250

232.7

[M]+

591.27728

246.5

[M]-

591.27838

246.5

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

Chembl417823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe