PubChemLite - 167826-61-1 (C41H38N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC5=CC=CC=C5C=C4)O)O)CC6=CC7=CC=CC=C7C=C6

InChI

InChI=1S/C41H38N2O3/c44-39-37(25-31-19-21-33-15-7-9-17-35(33)23-31)42(27-29-11-3-1-4-12-29)41(46)43(28-30-13-5-2-6-14-30)38(40(39)45)26-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1

InChIKey

AUTHLCQFZJFGMT-WESAGZJESA-N

Compound name

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(naphthalen-2-ylmethyl)-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]+	607.29555	261.8
[M+Na]+	629.27749	265.6
[M-H]-	605.28099	272.7
[M+NH4]+	624.32209	260.5
[M+K]+	645.25143	260.5
[M+H-H2O]+	589.28553	247.5
[M+HCOO]-	651.28647	270.4
[M+CH3COO]-	665.30212	264.0
[M+Na-2H]-	627.26294	258.6
[M]+	606.28772	256.2
[M]-	606.28882	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.29555

261.8

[M+Na]+

629.27749

265.6

[M-H]-

605.28099

272.7

[M+NH4]+

624.32209

260.5

[M+K]+

645.25143

260.5

[M+H-H2O]+

589.28553

247.5

[M+HCOO]-

651.28647

270.4

[M+CH3COO]-

665.30212

264.0

[M+Na-2H]-

627.26294

258.6

[M]+

606.28772

256.2

[M]-

606.28882

256.2

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

167826-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe