PubChemLite - Lotrafiban (C23H32N4O4)

Structural Information

Molecular Formula

SMILES

CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)N[C@H](C1=O)CC(=O)O

InChI

InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1

InChIKey

PYZOVVQJTLOHDG-FQEVSTJZSA-N

Compound name

2-[(2S)-4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

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]+	429.24965	206.4
[M+Na]+	451.23159	206.3
[M-H]-	427.23509	206.8
[M+NH4]+	446.27619	208.4
[M+K]+	467.20553	204.6
[M+H-H2O]+	411.23963	194.1
[M+HCOO]-	473.24057	207.1
[M+CH3COO]-	487.25622	208.9
[M+Na-2H]-	449.21704	200.6
[M]+	428.24182	192.2
[M]-	428.24292	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.24965

206.4

[M+Na]+

451.23159

206.3

[M-H]-

427.23509

206.8

[M+NH4]+

446.27619

208.4

[M+K]+

467.20553

204.6

[M+H-H2O]+

411.23963

194.1

[M+HCOO]-

473.24057

207.1

[M+CH3COO]-

487.25622

208.9

[M+Na-2H]-

449.21704

200.6

[M]+

428.24182

192.2

[M]-

428.24292

192.2

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

Lotrafiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe