PubChemLite - Isotrilobine (C36H36N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC

InChI

InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1

InChIKey

SVMNNRZZJAFEJM-NSOVKSMOSA-N

Compound name

(8S,21S)-13,27-dimethoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene

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]+	577.26973	220.3
[M+Na]+	599.25167	212.8
[M-H]-	575.25517	208.6
[M+NH4]+	594.29627	220.1
[M+K]+	615.22561	215.4
[M+H-H2O]+	559.25971	206.6
[M+HCOO]-	621.26065	205.8
[M+CH3COO]-	635.27630	215.8
[M+Na-2H]-	597.23712	221.0
[M]+	576.26190	219.7
[M]-	576.26300	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26973

220.3

[M+Na]+

599.25167

212.8

[M-H]-

575.25517

208.6

[M+NH4]+

594.29627

220.1

[M+K]+

615.22561

215.4

[M+H-H2O]+

559.25971

206.6

[M+HCOO]-

621.26065

205.8

[M+CH3COO]-

635.27630

215.8

[M+Na-2H]-

597.23712

221.0

[M]+

576.26190

219.7

[M]-

576.26300

219.7

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

Isotrilobine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe