PubChemLite - 7-o-ethyl fangchinoline (C39H44N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2CCN([C@@H]3C2=C1OC4=C(C=C5CCN([C@H](C5=C4)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C3)OC)C)OC)C)OC

InChI

InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3/t30-,31-/m0/s1

InChIKey

VNBSKOLSTYLJBG-CONSDPRKSA-N

Compound name

(1S,14S)-21-ethoxy-9,20,25-trimethoxy-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),18,20,22(33),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]+	637.32723	246.2
[M+Na]+	659.30917	238.9
[M-H]-	635.31267	234.0
[M+NH4]+	654.35377	244.7
[M+K]+	675.28311	241.4
[M+H-H2O]+	619.31721	234.2
[M+HCOO]-	681.31815	233.1
[M+CH3COO]-	695.33380	240.8
[M+Na-2H]-	657.29462	245.5
[M]+	636.31940	248.4
[M]-	636.32050	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.32723

246.2

[M+Na]+

659.30917

238.9

[M-H]-

635.31267

234.0

[M+NH4]+

654.35377

244.7

[M+K]+

675.28311

241.4

[M+H-H2O]+

619.31721

234.2

[M+HCOO]-

681.31815

233.1

[M+CH3COO]-

695.33380

240.8

[M+Na-2H]-

657.29462

245.5

[M]+

636.31940

248.4

[M]-

636.32050

248.4

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

7-o-ethyl fangchinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe