PubChemLite - Jmv 2959 (C30H32N6O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C(=NN=C2[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)CN)CCC5=CC=CC=C5

InChI

InChI=1S/C30H32N6O2/c1-38-24-14-11-22(12-15-24)20-36-28(16-13-21-7-3-2-4-8-21)34-35-30(36)27(33-29(37)18-31)17-23-19-32-26-10-6-5-9-25(23)26/h2-12,14-15,19,27,32H,13,16-18,20,31H2,1H3,(H,33,37)/t27-/m1/s1

InChIKey

OZSZELOMMMKWTM-HHHXNRCGSA-N

Compound name

2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]acetamide

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]+	509.26595	219.4
[M+Na]+	531.24789	223.4
[M-H]-	507.25139	227.1
[M+NH4]+	526.29249	222.6
[M+K]+	547.22183	215.4
[M+H-H2O]+	491.25593	206.7
[M+HCOO]-	553.25687	236.6
[M+CH3COO]-	567.27252	225.1
[M+Na-2H]-	529.23334	218.0
[M]+	508.25812	220.8
[M]-	508.25922	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.26595

219.4

[M+Na]+

531.24789

223.4

[M-H]-

507.25139

227.1

[M+NH4]+

526.29249

222.6

[M+K]+

547.22183

215.4

[M+H-H2O]+

491.25593

206.7

[M+HCOO]-

553.25687

236.6

[M+CH3COO]-

567.27252

225.1

[M+Na-2H]-

529.23334

218.0

[M]+

508.25812

220.8

[M]-

508.25922

220.8

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

Jmv 2959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe