PubChemLite - Joro spider toxin (C27H47N7O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN

InChI

InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1

InChIKey

SJLRBGDPTALRDM-QFIPXVFZSA-N

Compound name

(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

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]+	566.36604	233.8
[M+Na]+	588.34798	248.6
[M-H]-	564.35148	243.2
[M+NH4]+	583.39258	230.2
[M+K]+	604.32192	236.8
[M+H-H2O]+	548.35602	219.9
[M+HCOO]-	610.35696	224.7
[M+CH3COO]-	624.37261	271.4
[M+Na-2H]-	586.33343	225.2
[M]+	565.35821	214.1
[M]-	565.35931	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.36604

233.8

[M+Na]+

588.34798

248.6

[M-H]-

564.35148

243.2

[M+NH4]+

583.39258

230.2

[M+K]+

604.32192

236.8

[M+H-H2O]+

548.35602

219.9

[M+HCOO]-

610.35696

224.7

[M+CH3COO]-

624.37261

271.4

[M+Na-2H]-

586.33343

225.2

[M]+

565.35821

214.1

[M]-

565.35931

214.1

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

Joro spider toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe