PubChemLite - Rpr128515 (C27H30N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=CC(=C3)CN

InChI

InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1

InChIKey

XFKVLKLCLYJKNF-MZNJEOGPSA-N

Compound name

methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate

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]+	459.23906	214.6
[M+Na]+	481.22100	214.9
[M-H]-	457.22450	222.2
[M+NH4]+	476.26560	220.1
[M+K]+	497.19494	211.2
[M+H-H2O]+	441.22904	203.6
[M+HCOO]-	503.22998	234.6
[M+CH3COO]-	517.24563	247.2
[M+Na-2H]-	479.20645	210.5
[M]+	458.23123	211.0
[M]-	458.23233	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23906

214.6

[M+Na]+

481.22100

214.9

[M-H]-

457.22450

222.2

[M+NH4]+

476.26560

220.1

[M+K]+

497.19494

211.2

[M+H-H2O]+

441.22904

203.6

[M+HCOO]-

503.22998

234.6

[M+CH3COO]-

517.24563

247.2

[M+Na-2H]-

479.20645

210.5

[M]+

458.23123

211.0

[M]-

458.23233

211.0

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

Rpr128515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe