PubChemLite - Schembl7711015 (C29H31BrN4O5)

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=CC=C3Br

InChI

InChI=1S/C29H31BrN4O5/c1-2-39-27(36)17-13-20(12-16-26(31)35)32-29(38)25(18-19-8-4-3-5-9-19)34-28(37)24-15-14-23(33-24)21-10-6-7-11-22(21)30/h3-11,13-15,17,20,25,33H,2,12,16,18H2,1H3,(H2,31,35)(H,32,38)(H,34,37)/b17-13+/t20-,25-/m0/s1

InChIKey

KQTLSOQAGYNWCP-DOULXXCGSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2-bromophenyl)-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]+	595.15505	234.2
[M+Na]+	617.13699	234.4
[M-H]-	593.14049	241.1
[M+NH4]+	612.18159	237.9
[M+K]+	633.11093	222.5
[M+H-H2O]+	577.14503	228.1
[M+HCOO]-	639.14597	248.3
[M+CH3COO]-	653.16162	254.4
[M+Na-2H]-	615.12244	228.3
[M]+	594.14722	250.2
[M]-	594.14832	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.15505

234.2

[M+Na]+

617.13699

234.4

[M-H]-

593.14049

241.1

[M+NH4]+

612.18159

237.9

[M+K]+

633.11093

222.5

[M+H-H2O]+

577.14503

228.1

[M+HCOO]-

639.14597

248.3

[M+CH3COO]-

653.16162

254.4

[M+Na-2H]-

615.12244

228.3

[M]+

594.14722

250.2

[M]-

594.14832

250.2

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

Schembl7711015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe