PubChemLite - Xm321 (C35H38N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)CO)CC4=CC(=CC=C4)CO)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C35H38N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1

InChIKey

VPFBCSZFKQTTKA-WZJLIZBTSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(hydroxymethyl)phenyl]methyl]-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]+	567.28538	246.9
[M+Na]+	589.26732	248.3
[M-H]-	565.27082	254.5
[M+NH4]+	584.31192	244.5
[M+K]+	605.24126	246.3
[M+H-H2O]+	549.27536	233.8
[M+HCOO]-	611.27630	255.1
[M+CH3COO]-	625.29195	249.1
[M+Na-2H]-	587.25277	240.5
[M]+	566.27755	240.8
[M]-	566.27865	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.28538

246.9

[M+Na]+

589.26732

248.3

[M-H]-

565.27082

254.5

[M+NH4]+

584.31192

244.5

[M+K]+

605.24126

246.3

[M+H-H2O]+

549.27536

233.8

[M+HCOO]-

611.27630

255.1

[M+CH3COO]-

625.29195

249.1

[M+Na-2H]-

587.25277

240.5

[M]+

566.27755

240.8

[M]-

566.27865

240.8

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

Xm321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe