PubChemLite - Chembl328767 (C32H49IN6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CC2=CC=C(C=C2)CCCCN3C=CN=C3I

InChI

InChI=1S/C32H49IN6O4/c33-32-36-19-21-39(32)20-7-5-10-25-12-14-26(15-13-25)22-29(41)37-28(23-40)31(43)38-27(11-4-6-17-34)30(42)35-18-16-24-8-2-1-3-9-24/h12-15,19,21,24,27-28,40H,1-11,16-18,20,22-23,34H2,(H,35,42)(H,37,41)(H,38,43)/t27-,28-/m0/s1

InChIKey

IYJXFVDKAMAUQC-NSOVKSMOSA-N

Compound name

(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-iodoimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide

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]+	709.29328	264.2
[M+Na]+	731.27522	250.5
[M-H]-	707.27872	259.2
[M+NH4]+	726.31982	258.1
[M+K]+	747.24916	252.4
[M+H-H2O]+	691.28326	247.9
[M+HCOO]-	753.28420	270.8
[M+CH3COO]-	767.29985	271.6
[M+Na-2H]-	729.26067	243.7
[M]+	708.28545	257.1
[M]-	708.28655	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.29328

264.2

[M+Na]+

731.27522

250.5

[M-H]-

707.27872

259.2

[M+NH4]+

726.31982

258.1

[M+K]+

747.24916

252.4

[M+H-H2O]+

691.28326

247.9

[M+HCOO]-

753.28420

270.8

[M+CH3COO]-

767.29985

271.6

[M+Na-2H]-

729.26067

243.7

[M]+

708.28545

257.1

[M]-

708.28655

257.1

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

Chembl328767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe