PubChemLite - 5-bromotetrandrine (C38H41BrN2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)Br)OC)OC

InChI

InChI=1S/C38H41BrN2O6/c1-40-15-13-24-20-31(43-4)33-21-27(24)28(40)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-41(29)2)35(39)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29H,13-18H2,1-6H3/t28-,29-/m0/s1

InChIKey

ANJMFZGRGHQXMA-VMPREFPWSA-N

Compound name

(1S,14S)-19-bromo-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-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]+	701.22208	255.2
[M+Na]+	723.20402	250.0
[M-H]-	699.20752	246.0
[M+NH4]+	718.24862	255.3
[M+K]+	739.17796	249.8
[M+H-H2O]+	683.21206	249.8
[M+HCOO]-	745.21300	242.0
[M+CH3COO]-	759.22865	251.3
[M+Na-2H]-	721.18947	254.1
[M]+	700.21425	271.6
[M]-	700.21535	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.22208

255.2

[M+Na]+

723.20402

250.0

[M-H]-

699.20752

246.0

[M+NH4]+

718.24862

255.3

[M+K]+

739.17796

249.8

[M+H-H2O]+

683.21206

249.8

[M+HCOO]-

745.21300

242.0

[M+CH3COO]-

759.22865

251.3

[M+Na-2H]-

721.18947

254.1

[M]+

700.21425

271.6

[M]-

700.21535

271.6

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

5-bromotetrandrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe