PubChemLite - 167826-28-0 (C29H44N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCN)CCCCCN)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C29H44N4O3/c30-17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)33(29(32)36)20-12-4-10-18-31/h1-2,5-8,13-16,25-28,34-35H,3-4,9-12,17-22,30-31H2/t25-,26-,27+,28+/m1/s1

InChIKey

BIEJTDFFXMXWIH-VIJSPRBVSA-N

Compound name

(4R,5S,6S,7R)-1,3-bis(5-aminopentyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

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]+	497.34862	228.5
[M+Na]+	519.33056	228.3
[M-H]-	495.33406	231.4
[M+NH4]+	514.37516	230.2
[M+K]+	535.30450	226.9
[M+H-H2O]+	479.33860	216.1
[M+HCOO]-	541.33954	240.3
[M+CH3COO]-	555.35519	244.2
[M+Na-2H]-	517.31601	222.3
[M]+	496.34079	222.9
[M]-	496.34189	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.34862

228.5

[M+Na]+

519.33056

228.3

[M-H]-

495.33406

231.4

[M+NH4]+

514.37516

230.2

[M+K]+

535.30450

226.9

[M+H-H2O]+

479.33860

216.1

[M+HCOO]-

541.33954

240.3

[M+CH3COO]-

555.35519

244.2

[M+Na-2H]-

517.31601

222.3

[M]+

496.34079

222.9

[M]-

496.34189

222.9

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

167826-28-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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