PubChemLite - Z-trp-bt (C25H21N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4C5=CC=CC=C5N=N4

InChI

InChI=1S/C25H21N5O3/c31-24(30-23-13-7-6-12-21(23)28-29-30)22(14-18-15-26-20-11-5-4-10-19(18)20)27-25(32)33-16-17-8-2-1-3-9-17/h1-13,15,22,26H,14,16H2,(H,27,32)/t22-/m0/s1

InChIKey

OFKXDFXFJAJJHZ-QFIPXVFZSA-N

Compound name

benzyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-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]+	440.17171	200.0
[M+Na]+	462.15365	206.4
[M-H]-	438.15715	206.4
[M+NH4]+	457.19825	207.3
[M+K]+	478.12759	199.9
[M+H-H2O]+	422.16169	188.8
[M+HCOO]-	484.16263	217.7
[M+CH3COO]-	498.17828	207.8
[M+Na-2H]-	460.13910	202.7
[M]+	439.16388	203.1
[M]-	439.16498	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17171

200.0

[M+Na]+

462.15365

206.4

[M-H]-

438.15715

206.4

[M+NH4]+

457.19825

207.3

[M+K]+

478.12759

199.9

[M+H-H2O]+

422.16169

188.8

[M+HCOO]-

484.16263

217.7

[M+CH3COO]-

498.17828

207.8

[M+Na-2H]-

460.13910

202.7

[M]+

439.16388

203.1

[M]-

439.16498

203.1

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

Z-trp-bt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe