PubChemLite - Deltarasin (C40H37N5O)

Structural Information

Molecular Formula

SMILES

C1CNCCC1[C@@H](COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8

InChI

InChI=1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1

InChIKey

LTZKEDSUXKTTTC-KXQOOQHDSA-N

Compound name

1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole

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]+	604.30708	239.9
[M+Na]+	626.28902	242.9
[M-H]-	602.29252	251.1
[M+NH4]+	621.33362	237.6
[M+K]+	642.26296	231.3
[M+H-H2O]+	586.29706	222.9
[M+HCOO]-	648.29800	248.9
[M+CH3COO]-	662.31365	242.5
[M+Na-2H]-	624.27447	235.8
[M]+	603.29925	236.4
[M]-	603.30035	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.30708

239.9

[M+Na]+

626.28902

242.9

[M-H]-

602.29252

251.1

[M+NH4]+

621.33362

237.6

[M+K]+

642.26296

231.3

[M+H-H2O]+

586.29706

222.9

[M+HCOO]-

648.29800

248.9

[M+CH3COO]-

662.31365

242.5

[M+Na-2H]-

624.27447

235.8

[M]+

603.29925

236.4

[M]-

603.30035

236.4

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

Deltarasin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe