PubChemLite - Hmba-phe-psi[co n(oh)]-gly-pro-nh tbu (C28H36N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(CC(=O)N3CCC[C@@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C28H36N4O6/c1-18-20(12-8-14-23(18)33)25(35)29-21(16-19-10-6-5-7-11-19)27(37)32(38)17-24(34)31-15-9-13-22(31)26(36)30-28(2,3)4/h5-8,10-12,14,21-22,33,38H,9,13,15-17H2,1-4H3,(H,29,35)(H,30,36)/t21-,22+/m0/s1

InChIKey

PTNANQYLVFINFR-FCHUYYIVSA-N

Compound name

(2R)-N-tert-butyl-1-[2-[hydroxy-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxamide

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]+	525.27078	223.6
[M+Na]+	547.25272	221.3
[M-H]-	523.25622	229.7
[M+NH4]+	542.29732	227.0
[M+K]+	563.22666	220.9
[M+H-H2O]+	507.26076	214.3
[M+HCOO]-	569.26170	237.2
[M+CH3COO]-	583.27735	252.0
[M+Na-2H]-	545.23817	218.0
[M]+	524.26295	222.0
[M]-	524.26405	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.27078

223.6

[M+Na]+

547.25272

221.3

[M-H]-

523.25622

229.7

[M+NH4]+

542.29732

227.0

[M+K]+

563.22666

220.9

[M+H-H2O]+

507.26076

214.3

[M+HCOO]-

569.26170

237.2

[M+CH3COO]-

583.27735

252.0

[M+Na-2H]-

545.23817

218.0

[M]+

524.26295

222.0

[M]-

524.26405

222.0

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

Hmba-phe-psi[co n(oh)]-gly-pro-nh tbu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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