PubChemLite - Nsc627875 (C31H30N4O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C31H30N4O5/c1-39-30(37)28(16-22-18-33-26-14-8-6-12-24(22)26)34-29(36)27(15-21-17-32-25-13-7-5-11-23(21)25)35-31(38)40-19-20-9-3-2-4-10-20/h2-14,17-18,27-28,32-33H,15-16,19H2,1H3,(H,34,36)(H,35,38)

InChIKey

XXJKMZGNUJVEQK-UHFFFAOYSA-N

Compound name

methyl 3-(1H-indol-3-yl)-2-[[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]+	539.22888	223.1
[M+Na]+	561.21082	224.0
[M-H]-	537.21432	229.9
[M+NH4]+	556.25542	227.5
[M+K]+	577.18476	219.6
[M+H-H2O]+	521.21886	213.0
[M+HCOO]-	583.21980	239.4
[M+CH3COO]-	597.23545	228.1
[M+Na-2H]-	559.19627	222.3
[M]+	538.22105	225.7
[M]-	538.22215	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.22888

223.1

[M+Na]+

561.21082

224.0

[M-H]-

537.21432

229.9

[M+NH4]+

556.25542

227.5

[M+K]+

577.18476

219.6

[M+H-H2O]+

521.21886

213.0

[M+HCOO]-

583.21980

239.4

[M+CH3COO]-

597.23545

228.1

[M+Na-2H]-

559.19627

222.3

[M]+

538.22105

225.7

[M]-

538.22215

225.7

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

Nsc627875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe