PubChemLite - 153183-24-5 (C29H38N2O3)

Structural Information

Molecular Formula

SMILES

C1CC(C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C29H38N2O3/c32-27-25(17-21-9-3-1-4-10-21)30(19-23-13-7-14-23)29(34)31(20-24-15-8-16-24)26(28(27)33)18-22-11-5-2-6-12-22/h1-6,9-12,23-28,32-33H,7-8,13-20H2/t25-,26-,27+,28+/m1/s1

InChIKey

ACIVSSKFPCODPQ-VIJSPRBVSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclobutylmethyl)-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]+	463.29552	207.7
[M+Na]+	485.27746	206.8
[M-H]-	461.28096	215.1
[M+NH4]+	480.32206	200.1
[M+K]+	501.25140	209.1
[M+H-H2O]+	445.28550	188.9
[M+HCOO]-	507.28644	214.9
[M+CH3COO]-	521.30209	238.1
[M+Na-2H]-	483.26291	201.5
[M]+	462.28769	215.2
[M]-	462.28879	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.29552

207.7

[M+Na]+

485.27746

206.8

[M-H]-

461.28096

215.1

[M+NH4]+

480.32206

200.1

[M+K]+

501.25140

209.1

[M+H-H2O]+

445.28550

188.9

[M+HCOO]-

507.28644

214.9

[M+CH3COO]-

521.30209

238.1

[M+Na-2H]-

483.26291

201.5

[M]+

462.28769

215.2

[M]-

462.28879

215.2

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

153183-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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