PubChemLite - 152928-84-2 (C33H50N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCCCO)CCCCCCCO)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C33H50N2O5/c36-23-15-5-1-3-13-21-34-29(25-27-17-9-7-10-18-27)31(38)32(39)30(26-28-19-11-8-12-20-28)35(33(34)40)22-14-4-2-6-16-24-37/h7-12,17-20,29-32,36-39H,1-6,13-16,21-26H2/t29-,30-,31+,32+/m1/s1

InChIKey

ULBYZNDXPCBOLF-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(7-hydroxyheptyl)-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]+	555.37923	241.1
[M+Na]+	577.36117	239.4
[M-H]-	553.36467	241.6
[M+NH4]+	572.40577	239.9
[M+K]+	593.33511	237.4
[M+H-H2O]+	537.36921	229.1
[M+HCOO]-	599.37015	248.2
[M+CH3COO]-	613.38580	245.7
[M+Na-2H]-	575.34662	233.3
[M]+	554.37140	238.9
[M]-	554.37250	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.37923

241.1

[M+Na]+

577.36117

239.4

[M-H]-

553.36467

241.6

[M+NH4]+

572.40577

239.9

[M+K]+

593.33511

237.4

[M+H-H2O]+

537.36921

229.1

[M+HCOO]-

599.37015

248.2

[M+CH3COO]-

613.38580

245.7

[M+Na-2H]-

575.34662

233.3

[M]+

554.37140

238.9

[M]-

554.37250

238.9

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

152928-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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