Pereirin (C19H26N2O)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]([C@@H]3NC5=CC=CC=C45)CO

InChI

InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14-,17+,18+,19-/m1/s1

InChIKey

FAQGZHFLASTWAV-IHLKXGHLSA-N

Compound name

[(1S,9S,10R,11S,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol

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]+	299.211776	173.3
[M+Na]+	321.193718	179.0
[M-H]-	297.197224	172.6
[M+NH4]+	316.238323	194.5
[M+K]+	337.167658	171.7
[M+H-H2O]+	281.201760	165.7
[M+HCOO]-	343.202701	180.9
[M+CH3COO]-	357.218351	181.5
[M+Na-2H]-	319.179166	173.5
[M]+	298.20395142	168.9
[M]-	298.20504858	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.211776

173.3

[M+Na]+

321.193718

179.0

[M-H]-

297.197224

172.6

[M+NH4]+

316.238323

194.5

[M+K]+

337.167658

171.7

[M+H-H2O]+

281.201760

165.7

[M+HCOO]-

343.202701

180.9

[M+CH3COO]-

357.218351

181.5

[M+Na-2H]-

319.179166

173.5

[M]+

298.20395142

168.9

[M]-

298.20504858

168.9

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

Pereirin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe