PubChemLite - 152928-76-2 (C33H46N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H46N2O7/c1-41-29(36)19-11-5-13-21-34-27(23-25-15-7-3-8-16-25)31(38)32(39)28(24-26-17-9-4-10-18-26)35(33(34)40)22-14-6-12-20-30(37)42-2/h3-4,7-10,15-18,27-28,31-32,38-39H,5-6,11-14,19-24H2,1-2H3/t27-,28-,31+,32+/m1/s1

InChIKey

BVXWMYQTUQMUTR-CKROWEISSA-N

Compound name

methyl 6-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(6-methoxy-6-oxohexyl)-2-oxo-1,3-diazepan-1-yl]hexanoate

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]+	583.33778	242.4
[M+Na]+	605.31972	241.2
[M-H]-	581.32322	245.8
[M+NH4]+	600.36432	241.1
[M+K]+	621.29366	242.7
[M+H-H2O]+	565.32776	230.4
[M+HCOO]-	627.32870	251.2
[M+CH3COO]-	641.34435	253.1
[M+Na-2H]-	603.30517	234.0
[M]+	582.32995	243.8
[M]-	582.33105	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.33778

242.4

[M+Na]+

605.31972

241.2

[M-H]-

581.32322

245.8

[M+NH4]+

600.36432

241.1

[M+K]+

621.29366

242.7

[M+H-H2O]+

565.32776

230.4

[M+HCOO]-

627.32870

251.2

[M+CH3COO]-

641.34435

253.1

[M+Na-2H]-

603.30517

234.0

[M]+

582.32995

243.8

[M]-

582.33105

243.8

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

152928-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe