PubChemLite - Hernandezine (C39H44N2O7)

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)OC)OC)OC

InChI

InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey

FUZMQNZACIFDBL-KYJUHHDHSA-N

Compound name

(1S,14S)-9,19,20,21,25-pentamethoxy-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]+	653.32218	251.1
[M+Na]+	675.30412	243.9
[M-H]-	651.30762	239.1
[M+NH4]+	670.34872	249.0
[M+K]+	691.27806	247.4
[M+H-H2O]+	635.31216	239.2
[M+HCOO]-	697.31310	237.8
[M+CH3COO]-	711.32875	245.6
[M+Na-2H]-	673.28957	250.2
[M]+	652.31435	254.8
[M]-	652.31545	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.32218

251.1

[M+Na]+

675.30412

243.9

[M-H]-

651.30762

239.1

[M+NH4]+

670.34872

249.0

[M+K]+

691.27806

247.4

[M+H-H2O]+

635.31216

239.2

[M+HCOO]-

697.31310

237.8

[M+CH3COO]-

711.32875

245.6

[M+Na-2H]-

673.28957

250.2

[M]+

652.31435

254.8

[M]-

652.31545

254.8

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

Hernandezine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe