PubChemLite - 52574-27-3 (C23H25N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H25N3O6/c1-31-22(29)20(13-27)25-21(28)19(11-16-12-24-18-10-6-5-9-17(16)18)26-23(30)32-14-15-7-3-2-4-8-15/h2-10,12,19-20,24,27H,11,13-14H2,1H3,(H,25,28)(H,26,30)/t19-,20-/m0/s1

InChIKey

ILWXFCVXVYSLSZ-PMACEKPBSA-N

Compound name

methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

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]+	440.18163	201.7
[M+Na]+	462.16357	202.8
[M-H]-	438.16707	204.8
[M+NH4]+	457.20817	209.1
[M+K]+	478.13751	200.5
[M+H-H2O]+	422.17161	192.3
[M+HCOO]-	484.17255	219.3
[M+CH3COO]-	498.18820	227.8
[M+Na-2H]-	460.14902	201.3
[M]+	439.17380	203.6
[M]-	439.17490	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18163

201.7

[M+Na]+

462.16357

202.8

[M-H]-

438.16707

204.8

[M+NH4]+

457.20817

209.1

[M+K]+

478.13751

200.5

[M+H-H2O]+

422.17161

192.3

[M+HCOO]-

484.17255

219.3

[M+CH3COO]-

498.18820

227.8

[M+Na-2H]-

460.14902

201.3

[M]+

439.17380

203.6

[M]-

439.17490

203.6

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

52574-27-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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