PubChemLite - Cyclovirobuxine d (C26H46N2O)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)NC

InChI

InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1

InChIKey

GMNAPBAUIVITMI-ABNIRSKTSA-N

Compound name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

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]+	403.36830	192.4
[M+Na]+	425.35024	197.7
[M-H]-	401.35374	197.0
[M+NH4]+	420.39484	211.7
[M+K]+	441.32418	194.2
[M+H-H2O]+	385.35828	188.5
[M+HCOO]-	447.35922	197.1
[M+CH3COO]-	461.37487	199.3
[M+Na-2H]-	423.33569	193.2
[M]+	402.36047	190.2
[M]-	402.36157	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.36830

192.4

[M+Na]+

425.35024

197.7

[M-H]-

401.35374

197.0

[M+NH4]+

420.39484

211.7

[M+K]+

441.32418

194.2

[M+H-H2O]+

385.35828

188.5

[M+HCOO]-

447.35922

197.1

[M+CH3COO]-

461.37487

199.3

[M+Na-2H]-

423.33569

193.2

[M]+

402.36047

190.2

[M]-

402.36157

190.2

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

Cyclovirobuxine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe