PubChemLite - 153181-48-7 (C29H42N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C29H42N2O3/c1-3-5-13-19-30-25(21-23-15-9-7-10-16-23)27(32)28(33)26(22-24-17-11-8-12-18-24)31(29(30)34)20-14-6-4-2/h7-12,15-18,25-28,32-33H,3-6,13-14,19-22H2,1-2H3/t25-,26-,27+,28+/m1/s1

InChIKey

MQXUJTOWJYVUBG-VIJSPRBVSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dipentyl-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]+	467.32683	220.2
[M+Na]+	489.30877	221.6
[M-H]-	465.31227	223.9
[M+NH4]+	484.35337	224.1
[M+K]+	505.28271	219.7
[M+H-H2O]+	449.31681	208.9
[M+HCOO]-	511.31775	231.1
[M+CH3COO]-	525.33340	234.9
[M+Na-2H]-	487.29422	214.5
[M]+	466.31900	217.5
[M]-	466.32010	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.32683

220.2

[M+Na]+

489.30877

221.6

[M-H]-

465.31227

223.9

[M+NH4]+

484.35337

224.1

[M+K]+

505.28271

219.7

[M+H-H2O]+

449.31681

208.9

[M+HCOO]-

511.31775

231.1

[M+CH3COO]-

525.33340

234.9

[M+Na-2H]-

487.29422

214.5

[M]+

466.31900

217.5

[M]-

466.32010

217.5

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

153181-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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