PubChemLite - Pyrodelphinine (C31H41NO7)

Structural Information

Molecular Formula

SMILES

CN1CC2(CCC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC)OC)COC

InChI

InChI=1S/C31H41NO7/c1-32-15-29(16-35-2)12-11-20(36-3)31-19-14-30(34)21(37-4)13-18(23(26(31)32)24(38-5)25(29)31)22(19)27(30)39-28(33)17-9-7-6-8-10-17/h6-10,13,19-27,34H,11-12,14-16H2,1-5H3

InChIKey

LFJVGOYFLDASBE-UHFFFAOYSA-N

Compound name

[5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] benzoate

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]+	540.29558	224.8
[M+Na]+	562.27752	227.7
[M-H]-	538.28102	227.5
[M+NH4]+	557.32212	241.9
[M+K]+	578.25146	223.5
[M+H-H2O]+	522.28556	214.8
[M+HCOO]-	584.28650	225.7
[M+CH3COO]-	598.30215	229.2
[M+Na-2H]-	560.26297	222.1
[M]+	539.28775	229.1
[M]-	539.28885	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.29558

224.8

[M+Na]+

562.27752

227.7

[M-H]-

538.28102

227.5

[M+NH4]+

557.32212

241.9

[M+K]+

578.25146

223.5

[M+H-H2O]+

522.28556

214.8

[M+HCOO]-

584.28650

225.7

[M+CH3COO]-

598.30215

229.2

[M+Na-2H]-

560.26297

222.1

[M]+

539.28775

229.1

[M]-

539.28885

229.1

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

Pyrodelphinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe