PubChemLite - Cycleanine (C38H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

InChI

InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1

InChIKey

ANOXEUSGZWSCQL-LOYHVIPDSA-N

Compound name

(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-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]+	623.31154	232.2
[M+Na]+	645.29348	221.4
[M-H]-	621.29698	214.8
[M+NH4]+	640.33808	227.6
[M+K]+	661.26742	226.7
[M+H-H2O]+	605.30152	223.4
[M+HCOO]-	667.30246	216.5
[M+CH3COO]-	681.31811	224.8
[M+Na-2H]-	643.27893	230.6
[M]+	622.30371	230.0
[M]-	622.30481	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.31154

232.2

[M+Na]+

645.29348

221.4

[M-H]-

621.29698

214.8

[M+NH4]+

640.33808

227.6

[M+K]+

661.26742

226.7

[M+H-H2O]+

605.30152

223.4

[M+HCOO]-

667.30246

216.5

[M+CH3COO]-

681.31811

224.8

[M+Na-2H]-

643.27893

230.6

[M]+

622.30371

230.0

[M]-

622.30481

230.0

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

Cycleanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe