CID 115201

Philanthotoxin

Structural Information

Molecular Formula
C23H41N5O3
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

compound 2d structure
4
Annotation Hits

89
References

182
Patents

435.32095 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.32823 212.4
[M+Na]+ 458.31017 214.0
[M+NH4]+ 453.35477 214.2
[M+K]+ 474.28411 209.4
[M-H]- 434.31367 212.9
[M+Na-2H]- 456.29562 211.9
[M]+ 435.32040 211.7
[M]- 435.32150 211.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe