PubChemLite - 153182-57-1 (C33H32Br2N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)Br)CC4=CC=C(C=C4)Br)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C33H32Br2N2O3/c34-27-15-11-25(12-16-27)21-36-29(19-23-7-3-1-4-8-23)31(38)32(39)30(20-24-9-5-2-6-10-24)37(33(36)40)22-26-13-17-28(35)18-14-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1

InChIKey

ICAZGZKNGRQKPM-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-bromophenyl)methyl]-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]+	663.08522	229.0
[M+Na]+	685.06716	232.6
[M-H]-	661.07066	239.5
[M+NH4]+	680.11176	231.9
[M+K]+	701.04110	222.2
[M+H-H2O]+	645.07520	232.9
[M+HCOO]-	707.07614	235.1
[M+CH3COO]-	721.09179	234.3
[M+Na-2H]-	683.05261	225.7
[M]+	662.07739	255.6
[M]-	662.07849	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.08522

229.0

[M+Na]+

685.06716

232.6

[M-H]-

661.07066

239.5

[M+NH4]+

680.11176

231.9

[M+K]+

701.04110

222.2

[M+H-H2O]+

645.07520

232.9

[M+HCOO]-

707.07614

235.1

[M+CH3COO]-

721.09179

234.3

[M+Na-2H]-

683.05261

225.7

[M]+

662.07739

255.6

[M]-

662.07849

255.6

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

153182-57-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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