PubChemLite - Chembl19648 (C32H42N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C32H42N4O7/c1-4-42-29(38)18-16-25(15-17-28(33)37)34-30(39)27(20-23-11-7-5-8-12-23)35-31(40)26(19-22(2)3)36-32(41)43-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/b18-16+/t25-,26-,27-/m0/s1

InChIKey

VHMOHBHADBLFMA-MQYZGGMBSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]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]+	595.31264	247.6
[M+Na]+	617.29458	241.0
[M-H]-	593.29808	250.3
[M+NH4]+	612.33918	234.9
[M+K]+	633.26852	241.5
[M+H-H2O]+	577.30262	236.1
[M+HCOO]-	639.30356	219.9
[M+CH3COO]-	653.31921	269.1
[M+Na-2H]-	615.28003	238.2
[M]+	594.30481	248.5
[M]-	594.30591	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.31264

247.6

[M+Na]+

617.29458

241.0

[M-H]-

593.29808

250.3

[M+NH4]+

612.33918

234.9

[M+K]+

633.26852

241.5

[M+H-H2O]+

577.30262

236.1

[M+HCOO]-

639.30356

219.9

[M+CH3COO]-

653.31921

269.1

[M+Na-2H]-

615.28003

238.2

[M]+

594.30481

248.5

[M]-

594.30591

248.5

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

Chembl19648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe