PubChemLite - Q8261 (C36H38N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1

InChIKey

VLCZFBGXHAKRLP-WDKGQIBQSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-ylidene]cyanamide

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]+	591.29658	253.8
[M+Na]+	613.27852	257.6
[M-H]-	589.28202	259.0
[M+NH4]+	608.32312	250.6
[M+K]+	629.25246	252.4
[M+H-H2O]+	573.28656	234.7
[M+HCOO]-	635.28750	260.9
[M+CH3COO]-	649.30315	254.2
[M+Na-2H]-	611.26397	247.4
[M]+	590.28875	242.7
[M]-	590.28985	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.29658

253.8

[M+Na]+

613.27852

257.6

[M-H]-

589.28202

259.0

[M+NH4]+

608.32312

250.6

[M+K]+

629.25246

252.4

[M+H-H2O]+

573.28656

234.7

[M+HCOO]-

635.28750

260.9

[M+CH3COO]-

649.30315

254.2

[M+Na-2H]-

611.26397

247.4

[M]+

590.28875

242.7

[M]-

590.28985

242.7

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

Q8261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe