PubChemLite - Tetraphyllicine (C20H24N2O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O

InChI

InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1

InChIKey

VBEQZFNVRMPLSM-MVVFEDHTSA-N

Compound name

(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-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]+	309.19615	167.8
[M+Na]+	331.17809	172.7
[M-H]-	307.18159	165.0
[M+NH4]+	326.22269	191.4
[M+K]+	347.15203	165.0
[M+H-H2O]+	291.18613	158.7
[M+HCOO]-	353.18707	170.1
[M+CH3COO]-	367.20272	175.1
[M+Na-2H]-	329.16354	169.7
[M]+	308.18832	167.2
[M]-	308.18942	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.19615

167.8

[M+Na]+

331.17809

172.7

[M-H]-

307.18159

165.0

[M+NH4]+

326.22269

191.4

[M+K]+

347.15203

165.0

[M+H-H2O]+

291.18613

158.7

[M+HCOO]-

353.18707

170.1

[M+CH3COO]-

367.20272

175.1

[M+Na-2H]-

329.16354

169.7

[M]+

308.18832

167.2

[M]-

308.18942

167.2

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

Tetraphyllicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe