PubChemLite - Schembl7706571 (C33H34N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C33H34N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b20-16+/t24-,29-/m0/s1

InChIKey

UKNYBYUQWJDZHT-JVTKBNCRSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)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]+	567.26018	236.7
[M+Na]+	589.24212	234.9
[M-H]-	565.24562	242.8
[M+NH4]+	584.28672	238.2
[M+K]+	605.21606	230.5
[M+H-H2O]+	549.25016	225.3
[M+HCOO]-	611.25110	252.9
[M+CH3COO]-	625.26675	258.5
[M+Na-2H]-	587.22757	232.4
[M]+	566.25235	236.4
[M]-	566.25345	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.26018

236.7

[M+Na]+

589.24212

234.9

[M-H]-

565.24562

242.8

[M+NH4]+

584.28672

238.2

[M+K]+

605.21606

230.5

[M+H-H2O]+

549.25016

225.3

[M+HCOO]-

611.25110

252.9

[M+CH3COO]-

625.26675

258.5

[M+Na-2H]-

587.22757

232.4

[M]+

566.25235

236.4

[M]-

566.25345

236.4

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

Schembl7706571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe