N-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol (C26H33N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)O

InChI

InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1

InChIKey

MACLRJNEKXUAJK-YDLSIGKMSA-N

Compound name

benzyl N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

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]+	468.249306	213.2
[M+Na]+	490.231248	210.5
[M-H]-	466.234754	218.4
[M+NH4]+	485.275853	218.6
[M+K]+	506.205188	208.7
[M+H-H2O]+	450.239290	202.9
[M+HCOO]-	512.240231	227.6
[M+CH3COO]-	526.255881	236.6
[M+Na-2H]-	488.216696	207.0
[M]+	467.24148142	210.4
[M]-	467.24257858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.249306

213.2

[M+Na]+

490.231248

210.5

[M-H]-

466.234754

218.4

[M+NH4]+

485.275853

218.6

[M+K]+

506.205188

208.7

[M+H-H2O]+

450.239290

202.9

[M+HCOO]-

512.240231

227.6

[M+CH3COO]-

526.255881

236.6

[M+Na-2H]-

488.216696

207.0

[M]+

467.24148142

210.4

[M]-

467.24257858

210.4

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

N-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe