PubChemLite - 153223-22-4 (C27H38N2O3)

Structural Information

Molecular Formula

SMILES

CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C27H38N2O3/c1-3-5-17-28-23(19-21-13-9-7-10-14-21)25(30)26(31)24(20-22-15-11-8-12-16-22)29(27(28)32)18-6-4-2/h7-16,23-26,30-31H,3-6,17-20H2,1-2H3/t23-,24-,25+,26+/m1/s1

InChIKey

USVBEQBEZXWMMT-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dibutyl-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]+	439.29552	212.0
[M+Na]+	461.27746	214.4
[M-H]-	437.28096	216.2
[M+NH4]+	456.32206	217.1
[M+K]+	477.25140	212.8
[M+H-H2O]+	421.28550	201.2
[M+HCOO]-	483.28644	223.7
[M+CH3COO]-	497.30209	229.5
[M+Na-2H]-	459.26291	207.4
[M]+	438.28769	208.7
[M]-	438.28879	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.29552

212.0

[M+Na]+

461.27746

214.4

[M-H]-

437.28096

216.2

[M+NH4]+

456.32206

217.1

[M+K]+

477.25140

212.8

[M+H-H2O]+

421.28550

201.2

[M+HCOO]-

483.28644

223.7

[M+CH3COO]-

497.30209

229.5

[M+Na-2H]-

459.26291

207.4

[M]+

438.28769

208.7

[M]-

438.28879

208.7

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

153223-22-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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