PubChemLite - Zfrn-mec (C33H36N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-26(13-8-16-36-32(34)35)30(41)39-31(42)27(18-22-9-4-2-5-10-22)38-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27,37H,8,13,16,18,20H2,1H3,(H,38,43)(H4,34,35,36)(H,39,41,42)/t26-,27-/m0/s1

InChIKey

ZJHZQAYHEHUARV-SVBPBHIXSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl]amino]-1-oxo-3-phenylpropan-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]+	613.27693	248.1
[M+Na]+	635.25887	253.5
[M+NH4]+	630.30347	248.9
[M+K]+	651.23281	249.6
[M-H]-	611.26237	254.9
[M+Na-2H]-	633.24432	251.6
[M]+	612.26910	249.9
[M]-	612.27020	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.27693

248.1

[M+Na]+

635.25887

253.5

[M+NH4]+

630.30347

248.9

[M+K]+

651.23281

249.6

[M-H]-

611.26237

254.9

[M+Na-2H]-

633.24432

251.6

[M]+

612.26910

249.9

[M]-

612.27020

249.9

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

Zfrn-mec

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe