PubChemLite - Voacorine (C43H52N4O6)

Structural Information

Molecular Formula

SMILES

C/C=C/1\CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(C7(CC8CC(C7N(C8)CC6)C(C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C

InChI

InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7+

InChIKey

UIEKMUULTFWIHX-HCBMXOAHSA-N

Compound name

methyl 6-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

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]+	721.39598	249.8
[M+Na]+	743.37792	250.2
[M-H]-	719.38142	248.5
[M+NH4]+	738.42252	251.1
[M+K]+	759.35186	247.4
[M+H-H2O]+	703.38596	242.6
[M+HCOO]-	765.38690	242.5
[M+CH3COO]-	779.40255	245.1
[M+Na-2H]-	741.36337	239.3
[M]+	720.38815	247.7
[M]-	720.38925	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.39598

249.8

[M+Na]+

743.37792

250.2

[M-H]-

719.38142

248.5

[M+NH4]+

738.42252

251.1

[M+K]+

759.35186

247.4

[M+H-H2O]+

703.38596

242.6

[M+HCOO]-

765.38690

242.5

[M+CH3COO]-

779.40255

245.1

[M+Na-2H]-

741.36337

239.3

[M]+

720.38815

247.7

[M]-

720.38925

247.7

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

Voacorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe