PubChemLite - Cbz-l-phenylalanyl-d-tryptophan (C28H27N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H27N3O5/c32-26(30-25(27(33)34)16-21-17-29-23-14-8-7-13-22(21)23)24(15-19-9-3-1-4-10-19)31-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,29H,15-16,18H2,(H,30,32)(H,31,35)(H,33,34)/t24-,25+/m0/s1

InChIKey

XPJAHPOAFDDPPF-LOSJGSFVSA-N

Compound name

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

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]+	486.20235	213.0
[M+Na]+	508.18429	212.9
[M-H]-	484.18779	218.7
[M+NH4]+	503.22889	217.8
[M+K]+	524.15823	208.7
[M+H-H2O]+	468.19233	202.4
[M+HCOO]-	530.19327	229.8
[M+CH3COO]-	544.20892	237.0
[M+Na-2H]-	506.16974	212.6
[M]+	485.19452	212.6
[M]-	485.19562	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20235

213.0

[M+Na]+

508.18429

212.9

[M-H]-

484.18779

218.7

[M+NH4]+

503.22889

217.8

[M+K]+

524.15823

208.7

[M+H-H2O]+

468.19233

202.4

[M+HCOO]-

530.19327

229.8

[M+CH3COO]-

544.20892

237.0

[M+Na-2H]-

506.16974

212.6

[M]+

485.19452

212.6

[M]-

485.19562

212.6

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

Cbz-l-phenylalanyl-d-tryptophan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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