PubChemLite - Schembl7711013 (C31H36N4O7)

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=C(C=CC(=C3)OC)OC

InChI

InChI=1S/C31H36N4O7/c1-4-42-29(37)17-11-21(10-16-28(32)36)33-31(39)26(18-20-8-6-5-7-9-20)35-30(38)25-14-13-24(34-25)23-19-22(40-2)12-15-27(23)41-3/h5-9,11-15,17,19,21,26,34H,4,10,16,18H2,1-3H3,(H2,32,36)(H,33,39)(H,35,38)/b17-11+/t21-,26-/m0/s1

InChIKey

QTIAXOCTJGXYDF-ZZJKDRBCSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,5-dimethoxyphenyl)-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]+	577.26568	238.6
[M+Na]+	599.24762	236.1
[M-H]-	575.25112	244.0
[M+NH4]+	594.29222	239.1
[M+K]+	615.22156	234.3
[M+H-H2O]+	559.25566	227.2
[M+HCOO]-	621.25660	255.1
[M+CH3COO]-	635.27225	261.0
[M+Na-2H]-	597.23307	231.0
[M]+	576.25785	240.7
[M]-	576.25895	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26568

238.6

[M+Na]+

599.24762

236.1

[M-H]-

575.25112

244.0

[M+NH4]+

594.29222

239.1

[M+K]+

615.22156

234.3

[M+H-H2O]+

559.25566

227.2

[M+HCOO]-

621.25660

255.1

[M+CH3COO]-

635.27225

261.0

[M+Na-2H]-

597.23307

231.0

[M]+

576.25785

240.7

[M]-

576.25895

240.7

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

Schembl7711013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe