PubChemLite - 153182-63-9 (C27H38N2O5)

Structural Information

Molecular Formula

SMILES

CCOCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCOCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C27H38N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h5-14,23-26,30-31H,3-4,15-20H2,1-2H3/t23-,24-,25+,26+/m1/s1

InChIKey

MPOLZPRZMBTQLP-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-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]+	471.28536	217.2
[M+Na]+	493.26730	219.0
[M-H]-	469.27080	221.4
[M+NH4]+	488.31190	220.7
[M+K]+	509.24124	219.2
[M+H-H2O]+	453.27534	205.8
[M+HCOO]-	515.27628	229.1
[M+CH3COO]-	529.29193	233.5
[M+Na-2H]-	491.25275	212.8
[M]+	470.27753	216.5
[M]-	470.27863	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.28536

217.2

[M+Na]+

493.26730

219.0

[M-H]-

469.27080

221.4

[M+NH4]+

488.31190

220.7

[M+K]+

509.24124

219.2

[M+H-H2O]+

453.27534

205.8

[M+HCOO]-

515.27628

229.1

[M+CH3COO]-

529.29193

233.5

[M+Na-2H]-

491.25275

212.8

[M]+

470.27753

216.5

[M]-

470.27863

216.5

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

153182-63-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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