Philanthotoxin (C23H41N5O3)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCCNCCCNCCCN

InChI

InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1

InChIKey

VRQNABCCOFCGJL-NRFANRHFSA-N

Compound name

N-[(2S)-1-[4-[3-(3-aminopropylamino)propylamino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

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]+	436.328226	208.6
[M+Na]+	458.310168	205.6
[M-H]-	434.313674	207.8
[M+NH4]+	453.354773	215.1
[M+K]+	474.284108	202.4
[M+H-H2O]+	418.318210	198.1
[M+HCOO]-	480.319151	229.3
[M+CH3COO]-	494.334801	243.3
[M+Na-2H]-	456.295616	205.9
[M]+	435.32040142	207.9
[M]-	435.32149858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.328226

208.6

[M+Na]+

458.310168

205.6

[M-H]-

434.313674

207.8

[M+NH4]+

453.354773

215.1

[M+K]+

474.284108

202.4

[M+H-H2O]+

418.318210

198.1

[M+HCOO]-

480.319151

229.3

[M+CH3COO]-

494.334801

243.3

[M+Na-2H]-

456.295616

205.9

[M]+

435.32040142

207.9

[M]-

435.32149858

207.9

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

Philanthotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe