PubChemLite - Isochondrodendrine (C36H38N2O6)

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(=C5O)OC)C)O)OC

InChI

InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

InChIKey

XIOGHHPVBVXQIV-VSGBNLITSA-N

Compound name

(11R,26R)-5,20-dimethoxy-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-4,19-diol

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]+	595.28028	226.8
[M+Na]+	617.26222	216.5
[M-H]-	593.26572	208.1
[M+NH4]+	612.30682	222.4
[M+K]+	633.23616	221.4
[M+H-H2O]+	577.27026	219.3
[M+HCOO]-	639.27120	209.7
[M+CH3COO]-	653.28685	219.3
[M+Na-2H]-	615.24767	225.9
[M]+	594.27245	222.6
[M]-	594.27355	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.28028

226.8

[M+Na]+

617.26222

216.5

[M-H]-

593.26572

208.1

[M+NH4]+

612.30682

222.4

[M+K]+

633.23616

221.4

[M+H-H2O]+

577.27026

219.3

[M+HCOO]-

639.27120

209.7

[M+CH3COO]-

653.28685

219.3

[M+Na-2H]-

615.24767

225.9

[M]+

594.27245

222.6

[M]-

594.27355

222.6

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

Isochondrodendrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe