PubChemLite - Dc371739 (C29H30N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N(C3=C2CC4C5=CC(=C(C=C5CCN4C3)OCC6=CC=CC=C6)OC)CO

InChI

InChI=1S/C29H30N2O4/c1-33-21-8-9-25-23(13-21)24-14-26-22-15-28(34-2)29(35-17-19-6-4-3-5-7-19)12-20(22)10-11-30(26)16-27(24)31(25)18-32/h3-9,12-13,15,26,32H,10-11,14,16-18H2,1-2H3

InChIKey

DEEWVZQNTLFSBJ-UHFFFAOYSA-N

Compound name

(6,19-dimethoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-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]+	471.22783	215.8
[M+Na]+	493.20977	222.8
[M-H]-	469.21327	221.5
[M+NH4]+	488.25437	225.6
[M+K]+	509.18371	215.8
[M+H-H2O]+	453.21781	203.7
[M+HCOO]-	515.21875	227.1
[M+CH3COO]-	529.23440	222.6
[M+Na-2H]-	491.19522	216.7
[M]+	470.22000	219.2
[M]-	470.22110	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22783

215.8

[M+Na]+

493.20977

222.8

[M-H]-

469.21327

221.5

[M+NH4]+

488.25437

225.6

[M+K]+

509.18371

215.8

[M+H-H2O]+

453.21781

203.7

[M+HCOO]-

515.21875

227.1

[M+CH3COO]-

529.23440

222.6

[M+Na-2H]-

491.19522

216.7

[M]+

470.22000

219.2

[M]-

470.22110

219.2

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

Dc371739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe