PubChemLite - 167824-61-5 (C28H38N2O4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CCCCCO)CC3=CC=CC=C3)O)O)CC4=CC=CC=C4

InChI

InChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1

InChIKey

WWTSWTPNILRSJX-XDZXDJIYSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-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]+	467.29045	210.5
[M+Na]+	489.27239	213.2
[M-H]-	465.27589	216.4
[M+NH4]+	484.31699	209.5
[M+K]+	505.24633	210.9
[M+H-H2O]+	449.28043	200.3
[M+HCOO]-	511.28137	221.6
[M+CH3COO]-	525.29702	232.0
[M+Na-2H]-	487.25784	206.1
[M]+	466.28262	208.4
[M]-	466.28372	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.29045

210.5

[M+Na]+

489.27239

213.2

[M-H]-

465.27589

216.4

[M+NH4]+

484.31699

209.5

[M+K]+

505.24633

210.9

[M+H-H2O]+

449.28043

200.3

[M+HCOO]-

511.28137

221.6

[M+CH3COO]-

525.29702

232.0

[M+Na-2H]-

487.25784

206.1

[M]+

466.28262

208.4

[M]-

466.28372

208.4

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

167824-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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