PubChemLite - Ci-988 (C35H42N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1

InChIKey

FVQSSYMRZKLFDR-ZABPBAJSSA-N

Compound name

4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

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]+	615.31768	222.5
[M+Na]+	637.29962	213.2
[M-H]-	613.30312	217.9
[M+NH4]+	632.34422	226.6
[M+K]+	653.27356	212.6
[M+H-H2O]+	597.30766	214.3
[M+HCOO]-	659.30860	220.1
[M+CH3COO]-	673.32425	270.6
[M+Na-2H]-	635.28507	227.7
[M]+	614.30985	222.8
[M]-	614.31095	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.31768

222.5

[M+Na]+

637.29962

213.2

[M-H]-

613.30312

217.9

[M+NH4]+

632.34422

226.6

[M+K]+

653.27356

212.6

[M+H-H2O]+

597.30766

214.3

[M+HCOO]-

659.30860

220.1

[M+CH3COO]-

673.32425

270.6

[M+Na-2H]-

635.28507

227.7

[M]+

614.30985

222.8

[M]-

614.31095

222.8

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

Ci-988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe