PubChemLite - Uckmokfsynsxmh-xiffeerxsa-n (C40H35FN4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)F)O

InChI

InChI=1S/C40H35FN4O5/c1-50-36-21-18-31(25-35(36)46)42-38(48)33(44-39(49)34-24-26-23-30(41)17-19-32(26)43-34)20-22-37(47)45-40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-19,21,23-25,33,43,46H,20,22H2,1H3,(H,42,48)(H,44,49)(H,45,47)/t33-/m0/s1

InChIKey

UCKMOKFSYNSXMH-XIFFEERXSA-N

Compound name

(2S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-N-(3-hydroxy-4-methoxyphenyl)-N'-tritylpentanediamide

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]+	671.26644	249.7
[M+Na]+	693.24838	247.9
[M-H]-	669.25188	259.7
[M+NH4]+	688.29298	245.8
[M+K]+	709.22232	243.0
[M+H-H2O]+	653.25642	235.9
[M+HCOO]-	715.25736	263.1
[M+CH3COO]-	729.27301	274.1
[M+Na-2H]-	691.23383	249.8
[M]+	670.25861	247.4
[M]-	670.25971	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.26644

249.7

[M+Na]+

693.24838

247.9

[M-H]-

669.25188

259.7

[M+NH4]+

688.29298

245.8

[M+K]+

709.22232

243.0

[M+H-H2O]+

653.25642

235.9

[M+HCOO]-

715.25736

263.1

[M+CH3COO]-

729.27301

274.1

[M+Na-2H]-

691.23383

249.8

[M]+

670.25861

247.4

[M]-

670.25971

247.4

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

Uckmokfsynsxmh-xiffeerxsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe